N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide

C29H36N6O5 — CID 23770565

IUPACN-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide
SMILESNC1CCC(NC(=O)c2ccc(N3CCN(C(=O)C4CCC4)CC3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)CC1
InChIInChI=1S/C29H36N6O5/c30-22-7-9-23(10-8-22)31-28(37)21-6-13-26(33-14-16-34(17-15-33)29(38)20-2-1-3-20)25(18-21)32-27(36)19-4-11-24(12-5-19)35(39)40/h4-6,11-13,18,20,22-23H,1-3,7-10,14-17,30H2,(H,31,37)(H,32,36)
InChIKeyXNWQGKQXJOXNFL-UHFFFAOYSA-N
MW548.64 g/mol
LogP3.30
Rot. Bonds7

About N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide

N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide (PubChem CID 23770565) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide
PubChem CID23770565
Molecular FormulaC29H36N6O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC NameN-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide
SMILESNC1CCC(NC(=O)c2ccc(N3CCN(C(=O)C4CCC4)CC3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)CC1
InChIInChI=1S/C29H36N6O5/c30-22-7-9-23(10-8-22)31-28(37)21-6-13-26(33-14-16-34(17-15-33)29(38)20-2-1-3-20)25(18-21)32-27(36)19-4-11-24(12-5-19)35(39)40/h4-6,11-13,18,20,22-23H,1-3,7-10,14-17,30H2,(H,31,37)(H,32,36)
InChIKeyXNWQGKQXJOXNFL-UHFFFAOYSA-N
XLogP3.30
TPSA150.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23854951
N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide
CID 23907873
N-(4-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]benzamide
CID 23851812
methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
CID 23934437
N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
CID 23990654
N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide
CID 23876141
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2966063
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
N-cyclopropyl-4-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzamide
CID 55786398
N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
CID 23827453
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide (CID 23770565) is N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide is NC1CCC(NC(=O)c2ccc(N3CCN(C(=O)C4CCC4)CC3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide?
The InChIKey is XNWQGKQXJOXNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O5/c30-22-7-9-23(10-8-22)31-28(37)21-6-13-26(33-14-16-34(17-15-33)29(38)20-2-1-3-20)25(18-21)32-27(36)19-4-11-24(12-5-19)35(39)40/h4-6,11-13,18,20,22-23H,1-3,7-10,14-17,30H2,(H,31,37)(H,32,36).
What are the key properties of N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide?
N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide has a molecular weight of 548.64 g/mol, XLogP of 3.30, 7 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-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 23770565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).