sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride

C107H154ClN12NaO18 — CID 158667807

IUPACsodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC(=O)CC1.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(NC2CCCN(C(=O)OC(C)(C)C)CC2)cc1.COC(=O)c1ccc(NC2CCCN(CC3CCCCC3)CC2)cc1.COC(=O)c1ccc(NC2CCCNCC2)cc1.Cl.Nc1ccccc1NC(=O)OCc1ccccc1.O=C(O)c1ccc(NC2CCCN(CC3CCCCC3)CC2)cc1.[Na+].[OH-]
InChIInChI=1S/C21H32N2O2.C20H30N2O2.C19H28N2O4.C14H20N2O2.C14H14N2O2.C11H19NO3.C8H9NO2.ClH.Na.H2O/c1-25-21(24)18-9-11-20(12-10-18)22-19-8-5-14-23(15-13-19)16-17-6-3-2-4-7-17;23-20(24)17-8-10-19(11-9-17)21-18-7-4-13-22(14-12-18)15-16-5-2-1-3-6-16;1-19(2,3)25-18(23)21-12-5-6-15(11-13-21)20-16-9-7-14(8-10-16)17(22)24-4;1-18-14(17)11-4-6-13(7-5-11)16-12-3-2-9-15-10-8-12;15-12-8-4-5-9-13(12)16-14(17)18-10-11-6-2-1-3-7-11;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;1-11-8(10)6-2-4-7(9)5-3-6;;;/h9-12,17,19,22H,2-8,13-16H2,1H3;8-11,16,18,21H,1-7,12-15H2,(H,23,24);7-10,15,20H,5-6,11-13H2,1-4H3;4-7,12,15-16H,2-3,8-10H2,1H3;1-9H,10,15H2,(H,16,17);4-8H2,1-3H3;2-5H,9H2,1H3;1H;;1H2/q;;;;;;;;+1;/p-1
InChIKeyNYXWWMMIPGFGLA-UHFFFAOYSA-M
MW1954.92 g/mol
LogP17.55
Rot. Bonds20

About sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride

sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride (PubChem CID 158667807) has the molecular formula C107H154ClN12NaO18 and a molecular weight of 1954.92 g/mol. Its IUPAC name is sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride
PubChem CID158667807
Molecular FormulaC107H154ClN12NaO18
Molecular Weight1954.92 g/mol
Exact Mass1953.11
IUPAC Namesodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC(=O)CC1.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(NC2CCCN(C(=O)OC(C)(C)C)CC2)cc1.COC(=O)c1ccc(NC2CCCN(CC3CCCCC3)CC2)cc1.COC(=O)c1ccc(NC2CCCNCC2)cc1.Cl.Nc1ccccc1NC(=O)OCc1ccccc1.O=C(O)c1ccc(NC2CCCN(CC3CCCCC3)CC2)cc1.[Na+].[OH-]
InChIInChI=1S/C21H32N2O2.C20H30N2O2.C19H28N2O4.C14H20N2O2.C14H14N2O2.C11H19NO3.C8H9NO2.ClH.Na.H2O/c1-25-21(24)18-9-11-20(12-10-18)22-19-8-5-14-23(15-13-19)16-17-6-3-2-4-7-17;23-20(24)17-8-10-19(11-9-17)21-18-7-4-13-22(14-12-18)15-16-5-2-1-3-6-16;1-19(2,3)25-18(23)21-12-5-6-15(11-13-21)20-16-9-7-14(8-10-16)17(22)24-4;1-18-14(17)11-4-6-13(7-5-11)16-12-3-2-9-15-10-8-12;15-12-8-4-5-9-13(12)16-14(17)18-10-11-6-2-1-3-7-11;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;1-11-8(10)6-2-4-7(9)5-3-6;;;/h9-12,17,19,22H,2-8,13-16H2,1H3;8-11,16,18,21H,1-7,12-15H2,(H,23,24);7-10,15,20H,5-6,11-13H2,1-4H3;4-7,12,15-16H,2-3,8-10H2,1H3;1-9H,10,15H2,(H,16,17);4-8H2,1-3H3;2-5H,9H2,1H3;1H;;1H2/q;;;;;;;;+1;/p-1
InChIKeyNYXWWMMIPGFGLA-UHFFFAOYSA-M
XLogP17.55
TPSA405.65 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001954.92
LogP ≤ 517.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride with MolForge

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Related Compounds

benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
sodium;N-(2-aminophenyl)-4-[1-(cyclopropylmethyl)-2,2-dimethylpiperidin-4-yl]oxybenzamide;benzyl N-(2-aminophenyl)carbamate;benzyl N-[2-[[4-[1-(cyclopropylmethyl)-2,2-dimethylpiperidin-4-yl]oxybenzoyl]amino]phenyl]carbamate;bromomethylcyclopropane;tert-butyl 4-(4-methoxycarbonylphenoxy)-2,2-dimethylpiperidine-1-carboxylate;4-[1-(cyclopropylmethyl)-2,2-dimethylpiperidin-4-yl]oxybenzoic acid;methyl 4-[1-(cyclopropylmethyl)-2,2-dimethylpiperidin-4-yl]oxybenzoate;methyl 4-(2,2-dimethylpiperidin-4-yl)oxybenzoate;hydroxide;hydrochloride
CID 160962761
tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 177098320
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl 4-[benzyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 158231412
tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 130474740
benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate
CID 157460194
tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine
CID 157426899
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride?
The IUPAC name of sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride (CID 158667807) is sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride.
What is the SMILES notation for sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride?
The canonical SMILES for sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride is CC(C)(C)OC(=O)N1CCCC(=O)CC1.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(NC2CCCN(C(=O)OC(C)(C)C)CC2)cc1.COC(=O)c1ccc(NC2CCCN(CC3CCCCC3)CC2)cc1.COC(=O)c1ccc(NC2CCCNCC2)cc1.Cl.Nc1ccccc1NC(=O)OCc1ccccc1.O=C(O)c1ccc(NC2CCCN(CC3CCCCC3)CC2)cc1.[Na+].[OH-].
What is the InChIKey of sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride?
The InChIKey is NYXWWMMIPGFGLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32N2O2.C20H30N2O2.C19H28N2O4.C14H20N2O2.C14H14N2O2.C11H19NO3.C8H9NO2.ClH.Na.H2O/c1-25-21(24)18-9-11-20(12-10-18)22-19-8-5-14-23(15-13-19)16-17-6-3-2-4-7-17;23-20(24)17-8-10-19(11-9-17)21-18-7-4-13-22(14-12-18)15-16-5-2-1-3-6-16;1-19(2,3)25-18(23)21-12-5-6-15(11-13-21)20-16-9-7-14(8-10-16)17(22)24-4;1-18-14(17)11-4-6-13(7-5-11)16-12-3-2-9-15-10-8-12;15-12-8-4-5-9-13(12)16-14(17)18-10-11-6-2-1-3-7-11;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;1-11-8(10)6-2-4-7(9)5-3-6;;;/h9-12,17,19,22H,2-8,13-16H2,1H3;8-11,16,18,21H,1-7,12-15H2,(H,23,24);7-10,15,20H,5-6,11-13H2,1-4H3;4-7,12,15-16H,2-3,8-10H2,1H3;1-9H,10,15H2,(H,16,17);4-8H2,1-3H3;2-5H,9H2,1H3;1H;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride?
sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride has a molecular weight of 1954.92 g/mol, XLogP of 17.55, 20 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl N-(2-aminophenyl)carbamate;tert-butyl 4-(4-methoxycarbonylanilino)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoic acid;methyl 4-aminobenzoate;methyl 4-(azepan-4-ylamino)benzoate;methyl 4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoate;hydroxide;hydrochloride is sourced from PubChem (CID 158667807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).