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

C115H145F2N11O17 — CID 158637524

IUPACethyl 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
SMILESCCOC(=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(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C24H30N2O5.C24H30N2O4.C24H32N2O4.C22H26F2N2O2.C21H27N3O2/c1-3-30-23(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;1-3-30-24(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;1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h9-15,19,25-26H,3-8,16H2,1-2H3;9-15,20,25-26H,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;3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)
InChIKeyHZYOCFNBPNXWRU-UHFFFAOYSA-N
MW1991.48 g/mol
LogP25.21
Rot. Bonds39

About 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

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 (PubChem CID 158637524) has the molecular formula C115H145F2N11O17 and a molecular weight of 1991.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID158637524
Molecular FormulaC115H145F2N11O17
Molecular Weight1991.48 g/mol
Exact Mass1990.08
IUPAC Nameethyl 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
SMILESCCOC(=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(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C24H30N2O5.C24H30N2O4.C24H32N2O4.C22H26F2N2O2.C21H27N3O2/c1-3-30-23(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;1-3-30-24(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;1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h9-15,19,25-26H,3-8,16H2,1-2H3;9-15,20,25-26H,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;3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)
InChIKeyHZYOCFNBPNXWRU-UHFFFAOYSA-N
XLogP25.21
TPSA355.98 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds39
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001991.48
LogP ≤ 525.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(NC2CCCCC2)c(NCc2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is HZYOCFNBPNXWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5.C24H30N2O4.C24H32N2O4.C22H26F2N2O2.C21H27N3O2/c1-3-30-23(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;1-3-30-24(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;1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h9-15,19,25-26H,3-8,16H2,1-2H3;9-15,20,25-26H,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;3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 1991.48 g/mol, XLogP of 25.21, 39 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158637524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).