ethyl 5-(benzylamino)-6-(cyclohexylmethyl)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

C116H150F2N12O15 — CID 158149027

IUPACethyl 5-(benzylamino)-6-(cyclohexylmethyl)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
SMILESCCOC(=O)c1ccc(NC2CCC(C(C)(C)C)CC2)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cc(CO)cc(OC)c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cc(F)cc(F)c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C24H34N4O2.C24H30N2O5.C24H32N2O4.C22H26F2N2O2.C22H28N2O2/c1-5-30-23(29)17-6-11-21(22(14-17)26-15-20-12-13-25-16-27-20)28-19-9-7-18(8-10-19)24(2,3)4;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)19-9-10-22(26-20-7-5-4-6-8-20)23(14-19)25-15-17-11-18(16-27)13-21(12-17)29-2;1-2-28-22(27)16-8-9-20(26-19-6-4-3-5-7-19)21(12-16)25-14-15-10-17(23)13-18(24)11-15;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/h6,11-14,16,18-19,26,28H,5,7-10,15H2,1-4H3;9-15,19,25-26H,3-8,16H2,1-2H3;9-14,20,25-27H,3-8,15-16H2,1-2H3;8-13,19,25-26H,2-7,14H2,1H3;4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3
InChIKeyFUWGFDLFIDTDMU-UHFFFAOYSA-N
MW1990.54 g/mol
LogP25.86
Rot. Bonds38

About ethyl 5-(benzylamino)-6-(cyclohexylmethyl)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 5-(benzylamino)-6-(cyclohexylmethyl)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 (PubChem CID 158149027) has the molecular formula C116H150F2N12O15 and a molecular weight of 1990.54 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-6-(cyclohexylmethyl)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.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-6-(cyclohexylmethyl)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
PubChem CID158149027
Molecular FormulaC116H150F2N12O15
Molecular Weight1990.54 g/mol
Exact Mass1989.13
IUPAC Nameethyl 5-(benzylamino)-6-(cyclohexylmethyl)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
SMILESCCOC(=O)c1ccc(NC2CCC(C(C)(C)C)CC2)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cc(CO)cc(OC)c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cc(F)cc(F)c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C24H34N4O2.C24H30N2O5.C24H32N2O4.C22H26F2N2O2.C22H28N2O2/c1-5-30-23(29)17-6-11-21(22(14-17)26-15-20-12-13-25-16-27-20)28-19-9-7-18(8-10-19)24(2,3)4;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)19-9-10-22(26-20-7-5-4-6-8-20)23(14-19)25-15-17-11-18(16-27)13-21(12-17)29-2;1-2-28-22(27)16-8-9-20(26-19-6-4-3-5-7-19)21(12-16)25-14-15-10-17(23)13-18(24)11-15;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/h6,11-14,16,18-19,26,28H,5,7-10,15H2,1-4H3;9-15,19,25-26H,3-8,16H2,1-2H3;9-14,20,25-27H,3-8,15-16H2,1-2H3;8-13,19,25-26H,2-7,14H2,1H3;4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3
InChIKeyFUWGFDLFIDTDMU-UHFFFAOYSA-N
XLogP25.86
TPSA343.43 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001990.54
LogP ≤ 525.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze ethyl 5-(benzylamino)-6-(cyclohexylmethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-6-(cyclohexylmethyl)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?
The IUPAC name of ethyl 5-(benzylamino)-6-(cyclohexylmethyl)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 (CID 158149027) is ethyl 5-(benzylamino)-6-(cyclohexylmethyl)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.
What is the SMILES notation for ethyl 5-(benzylamino)-6-(cyclohexylmethyl)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?
The canonical SMILES for ethyl 5-(benzylamino)-6-(cyclohexylmethyl)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 is CCOC(=O)c1ccc(NC2CCC(C(C)(C)C)CC2)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cc(CO)cc(OC)c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cc(F)cc(F)c2)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 5-(benzylamino)-6-(cyclohexylmethyl)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?
The InChIKey is FUWGFDLFIDTDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.C24H30N2O5.C24H32N2O4.C22H26F2N2O2.C22H28N2O2/c1-5-30-23(29)17-6-11-21(22(14-17)26-15-20-12-13-25-16-27-20)28-19-9-7-18(8-10-19)24(2,3)4;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)19-9-10-22(26-20-7-5-4-6-8-20)23(14-19)25-15-17-11-18(16-27)13-21(12-17)29-2;1-2-28-22(27)16-8-9-20(26-19-6-4-3-5-7-19)21(12-16)25-14-15-10-17(23)13-18(24)11-15;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/h6,11-14,16,18-19,26,28H,5,7-10,15H2,1-4H3;9-15,19,25-26H,3-8,16H2,1-2H3;9-14,20,25-27H,3-8,15-16H2,1-2H3;8-13,19,25-26H,2-7,14H2,1H3;4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3.
What are the key properties of ethyl 5-(benzylamino)-6-(cyclohexylmethyl)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 5-(benzylamino)-6-(cyclohexylmethyl)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 has a molecular weight of 1990.54 g/mol, XLogP of 25.86, 38 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-6-(cyclohexylmethyl)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 is sourced from PubChem (CID 158149027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).