N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide

C34H41N5O4 — CID 23826518

IUPACN-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide
SMILESCOc1cccc(C(=O)N2CCCN(c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C34H41N5O4/c1-43-29-10-5-9-26(22-29)34(42)39-18-6-17-38(19-20-39)31-16-11-25(33(41)36-28-14-12-27(35)13-15-28)23-30(31)37-32(40)21-24-7-3-2-4-8-24/h2-5,7-11,16,22-23,27-28H,6,12-15,17-21,35H2,1H3,(H,36,41)(H,37,40)
InChIKeyYGIYZQIAAKCZJY-UHFFFAOYSA-N
MW583.73 g/mol
LogP4.23
Rot. Bonds8

About N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide

N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide (PubChem CID 23826518) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide
PubChem CID23826518
Molecular FormulaC34H41N5O4
Molecular Weight583.73 g/mol
Exact Mass583.32
IUPAC NameN-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide
SMILESCOc1cccc(C(=O)N2CCCN(c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C34H41N5O4/c1-43-29-10-5-9-26(22-29)34(42)39-18-6-17-38(19-20-39)31-16-11-25(33(41)36-28-14-12-27(35)13-15-28)23-30(31)37-32(40)21-24-7-3-2-4-8-24/h2-5,7-11,16,22-23,27-28H,6,12-15,17-21,35H2,1H3,(H,36,41)(H,37,40)
InChIKeyYGIYZQIAAKCZJY-UHFFFAOYSA-N
XLogP4.23
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide with MolForge

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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-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23988858
N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
CID 23990654
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-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
CID 23827453
N-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551244
methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
CID 23934437
N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide
CID 23907873
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 23995738
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide
CID 23791843
N-(4-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]benzamide
CID 23851812

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide (CID 23826518) is N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide is COc1cccc(C(=O)N2CCCN(c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide?
The InChIKey is YGIYZQIAAKCZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-43-29-10-5-9-26(22-29)34(42)39-18-6-17-38(19-20-39)31-16-11-25(33(41)36-28-14-12-27(35)13-15-28)23-30(31)37-32(40)21-24-7-3-2-4-8-24/h2-5,7-11,16,22-23,27-28H,6,12-15,17-21,35H2,1H3,(H,36,41)(H,37,40).
What are the key properties of N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide?
N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide has a molecular weight of 583.73 g/mol, XLogP of 4.23, 8 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-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide is sourced from PubChem (CID 23826518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).