N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide

C33H39N5O3 — CID 23990654

IUPACN-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
SMILESCc1cccc(C(=O)Nc2cc(C(=O)NC3CCC(N)CC3)ccc2N2CCCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C33H39N5O3/c1-23-7-5-10-25(21-23)32(40)36-29-22-26(31(39)35-28-14-12-27(34)13-15-28)11-16-30(29)37-17-6-18-38(20-19-37)33(41)24-8-3-2-4-9-24/h2-5,7-11,16,21-22,27-28H,6,12-15,17-20,34H2,1H3,(H,35,39)(H,36,40)
InChIKeyLOZGAZUBCJBSII-UHFFFAOYSA-N
MW553.71 g/mol
LogP4.60
Rot. Bonds6

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

N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide (PubChem CID 23990654) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
PubChem CID23990654
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC NameN-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
SMILESCc1cccc(C(=O)Nc2cc(C(=O)NC3CCC(N)CC3)ccc2N2CCCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C33H39N5O3/c1-23-7-5-10-25(21-23)32(40)36-29-22-26(31(39)35-28-14-12-27(34)13-15-28)11-16-30(29)37-17-6-18-38(20-19-37)33(41)24-8-3-2-4-9-24/h2-5,7-11,16,21-22,27-28H,6,12-15,17-20,34H2,1H3,(H,35,39)(H,36,40)
InChIKeyLOZGAZUBCJBSII-UHFFFAOYSA-N
XLogP4.60
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(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-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23828440
N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide
CID 23907873
N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide
CID 23876141
N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23988858
methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
CID 23934437
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17091506
N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide
CID 23770565
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide
CID 23961535

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide (CID 23990654) is N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide is Cc1cccc(C(=O)Nc2cc(C(=O)NC3CCC(N)CC3)ccc2N2CCCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide?
The InChIKey is LOZGAZUBCJBSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-23-7-5-10-25(21-23)32(40)36-29-22-26(31(39)35-28-14-12-27(34)13-15-28)11-16-30(29)37-17-6-18-38(20-19-37)33(41)24-8-3-2-4-9-24/h2-5,7-11,16,21-22,27-28H,6,12-15,17-20,34H2,1H3,(H,35,39)(H,36,40).
What are the key properties of N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide?
N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide has a molecular weight of 553.71 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide is sourced from PubChem (CID 23990654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).