N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide

C31H41N5O5 — CID 23907873

IUPACN-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(C(=O)NC3CCC(N)CC3)ccc2N2CCCN(C(=O)C3CC3)CC2)cc1OC
InChIInChI=1S/C31H41N5O5/c1-40-27-13-7-22(19-28(27)41-2)30(38)34-25-18-21(29(37)33-24-10-8-23(32)9-11-24)6-12-26(25)35-14-3-15-36(17-16-35)31(39)20-4-5-20/h6-7,12-13,18-20,23-24H,3-5,8-11,14-17,32H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyXWGLQIZQRVOGFX-UHFFFAOYSA-N
MW563.70 g/mol
LogP3.40
Rot. Bonds8

About N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide

N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide (PubChem CID 23907873) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide
PubChem CID23907873
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC NameN-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(C(=O)NC3CCC(N)CC3)ccc2N2CCCN(C(=O)C3CC3)CC2)cc1OC
InChIInChI=1S/C31H41N5O5/c1-40-27-13-7-22(19-28(27)41-2)30(38)34-25-18-21(29(37)33-24-10-8-23(32)9-11-24)6-12-26(25)35-14-3-15-36(17-16-35)31(39)20-4-5-20/h6-7,12-13,18-20,23-24H,3-5,8-11,14-17,32H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyXWGLQIZQRVOGFX-UHFFFAOYSA-N
XLogP3.40
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
CID 23827453
N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23854951
N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide
CID 23770565
N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
CID 23990654
methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
CID 23934437
N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide
CID 23961535
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23881833
N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23826518
N-(4-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]benzamide
CID 23851812
N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23934497
3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-4-piperidin-1-ylbenzamide
CID 30778979
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide (CID 23907873) is N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide is COc1ccc(C(=O)Nc2cc(C(=O)NC3CCC(N)CC3)ccc2N2CCCN(C(=O)C3CC3)CC2)cc1OC.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide?
The InChIKey is XWGLQIZQRVOGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-40-27-13-7-22(19-28(27)41-2)30(38)34-25-18-21(29(37)33-24-10-8-23(32)9-11-24)6-12-26(25)35-14-3-15-36(17-16-35)31(39)20-4-5-20/h6-7,12-13,18-20,23-24H,3-5,8-11,14-17,32H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide?
N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide has a molecular weight of 563.70 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide is sourced from PubChem (CID 23907873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).