N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide

C34H41N5O5 — CID 23827453

IUPACN-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)c3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C34H41N5O5/c1-22-5-4-6-23(19-22)33(41)37-28-20-24(32(40)36-27-11-9-26(35)10-12-27)7-13-29(28)38-15-17-39(18-16-38)34(42)25-8-14-30(43-2)31(21-25)44-3/h4-8,13-14,19-21,26-27H,9-12,15-18,35H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyUZKDTOFWULJETM-UHFFFAOYSA-N
MW599.73 g/mol
LogP4.23
Rot. Bonds8

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

N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide (PubChem CID 23827453) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
PubChem CID23827453
Molecular FormulaC34H41N5O5
Molecular Weight599.73 g/mol
Exact Mass599.31
IUPAC NameN-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)c3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C34H41N5O5/c1-22-5-4-6-23(19-22)33(41)37-28-20-24(32(40)36-27-11-9-26(35)10-12-27)7-13-29(28)38-15-17-39(18-16-38)34(42)25-8-14-30(43-2)31(21-25)44-3/h4-8,13-14,19-21,26-27H,9-12,15-18,35H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyUZKDTOFWULJETM-UHFFFAOYSA-N
XLogP4.23
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
CID 23990654
N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide
CID 23907873
methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
CID 23934437
N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23826518
N-(4-aminocyclohexyl)-4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-3-[(3-fluorobenzoyl)amino]benzamide
CID 23876141
N-(4-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]benzamide
CID 23851812
N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23763411
N-[1-(3-chlorobenzoyl)piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108548796
N-(4-aminocyclohexyl)-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23828440
N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23939947
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17091506
N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23934497

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide (CID 23827453) is N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide is COc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)c3cccc(C)c3)CC2)cc1OC.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide?
The InChIKey is UZKDTOFWULJETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-22-5-4-6-23(19-22)33(41)37-28-20-24(32(40)36-27-11-9-26(35)10-12-27)7-13-29(28)38-15-17-39(18-16-38)34(42)25-8-14-30(43-2)31(21-25)44-3/h4-8,13-14,19-21,26-27H,9-12,15-18,35H2,1-3H3,(H,36,40)(H,37,41).
What are the key properties of N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide?
N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide has a molecular weight of 599.73 g/mol, XLogP of 4.23, 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-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide is sourced from PubChem (CID 23827453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).