ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate

C115H147N9O17 — CID 161406979

IUPACethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CNc2cc(C(=O)OCC)ccc2NC2CCCCC2)cc1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C25H32N2O4.C24H30N2O5.C24H30N2O4.C22H28N2O2.C20H27NO2/c1-3-30-24(28)19-12-10-18(11-13-19)17-26-23-16-20(25(29)31-4-2)14-15-22(23)27-21-8-6-5-7-9-21;1-3-30-23(27)18-11-14-21(26-19-7-5-4-6-8-19)22(15-18)25-16-17-9-12-20(13-10-17)31-24(28)29-2;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h10-16,21,26-27H,3-9,17H2,1-2H3;9-15,19,25-26H,3-8,16H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3
InChIKeyVUYXFEBJZNNYDI-UHFFFAOYSA-N
MW1927.49 g/mol
LogP24.97
Rot. Bonds36

About ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate

ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate (PubChem CID 161406979) has the molecular formula C115H147N9O17 and a molecular weight of 1927.49 g/mol. Its IUPAC name is ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
PubChem CID161406979
Molecular FormulaC115H147N9O17
Molecular Weight1927.49 g/mol
Exact Mass1926.09
IUPAC Nameethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CNc2cc(C(=O)OCC)ccc2NC2CCCCC2)cc1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C25H32N2O4.C24H30N2O5.C24H30N2O4.C22H28N2O2.C20H27NO2/c1-3-30-24(28)19-12-10-18(11-13-19)17-26-23-16-20(25(29)31-4-2)14-15-22(23)27-21-8-6-5-7-9-21;1-3-30-23(27)18-11-14-21(26-19-7-5-4-6-8-19)22(15-18)25-16-17-9-12-20(13-10-17)31-24(28)29-2;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h10-16,21,26-27H,3-9,17H2,1-2H3;9-15,19,25-26H,3-8,16H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3
InChIKeyVUYXFEBJZNNYDI-UHFFFAOYSA-N
XLogP24.97
TPSA342.75 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001927.49
LogP ≤ 524.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate with MolForge

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Related Compounds

Ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate
CID 157258822
Ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
CID 157286137
Ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
CID 158581736
Ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
CID 158637524
[4-[[2-[(4-acetamidobenzoyl)amino]phenyl]carbamoyloxymethyl]phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;[4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;[4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 158974406
Ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate
CID 159050286
Ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
CID 159098656
Ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
CID 159271082
Ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
CID 160349683
Ethyl 5-amino-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate
CID 160596136
Ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate
CID 160783191
Ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate
CID 161542523

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
The IUPAC name of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate (CID 161406979) is ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate is CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CNc2cc(C(=O)OCC)ccc2NC2CCCCC2)cc1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1.
What is the InChIKey of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
The InChIKey is VUYXFEBJZNNYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4.C24H30N2O5.C24H30N2O4.C22H28N2O2.C20H27NO2/c1-3-30-24(28)19-12-10-18(11-13-19)17-26-23-16-20(25(29)31-4-2)14-15-22(23)27-21-8-6-5-7-9-21;1-3-30-23(27)18-11-14-21(26-19-7-5-4-6-8-19)22(15-18)25-16-17-9-12-20(13-10-17)31-24(28)29-2;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h10-16,21,26-27H,3-9,17H2,1-2H3;9-15,19,25-26H,3-8,16H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3.
What are the key properties of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate has a molecular weight of 1927.49 g/mol, XLogP of 24.97, 36 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate is sourced from PubChem (CID 161406979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).