N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide

C33H36N6O3 — CID 23988858

IUPACN-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
SMILESN#Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H36N6O3/c34-22-24-6-8-25(9-7-24)33(42)39-18-16-38(17-19-39)30-15-10-26(32(41)36-28-13-11-27(35)12-14-28)21-29(30)37-31(40)20-23-4-2-1-3-5-23/h1-10,15,21,27-28H,11-14,16-20,35H2,(H,36,41)(H,37,40)
InChIKeyWLIWTHJSWNMWPE-UHFFFAOYSA-N
MW564.69 g/mol
LogP3.70
Rot. Bonds7

About N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide

N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide (PubChem CID 23988858) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
PubChem CID23988858
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC NameN-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
SMILESN#Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H36N6O3/c34-22-24-6-8-25(9-7-24)33(42)39-18-16-38(17-19-39)30-15-10-26(32(41)36-28-13-11-27(35)12-14-28)21-29(30)37-31(40)20-23-4-2-1-3-5-23/h1-10,15,21,27-28H,11-14,16-20,35H2,(H,36,41)(H,37,40)
InChIKeyWLIWTHJSWNMWPE-UHFFFAOYSA-N
XLogP3.70
TPSA131.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23828440
N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23826518
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
CID 23819086
N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide
CID 23961535
N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
CID 23990654
3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23934756
N-(4-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]benzamide
CID 23851812
4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23967350
N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
CID 23827453
methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
CID 23934437
N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide
CID 23876141
N-[5-[(4-aminocyclohexyl)carbamoyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23854951

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide (CID 23988858) is N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide is N#Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide?
The InChIKey is WLIWTHJSWNMWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c34-22-24-6-8-25(9-7-24)33(42)39-18-16-38(17-19-39)30-15-10-26(32(41)36-28-13-11-27(35)12-14-28)21-29(30)37-31(40)20-23-4-2-1-3-5-23/h1-10,15,21,27-28H,11-14,16-20,35H2,(H,36,41)(H,37,40).
What are the key properties of N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide?
N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide has a molecular weight of 564.69 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide is sourced from PubChem (CID 23988858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).