N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

C27H27N3O3 — CID 10527129

IUPACN-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
SMILESCC(=O)NC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIInChI=1S/C27H27N3O3/c1-18-8-3-4-9-22(18)26(32)29-21-15-13-20(14-16-21)27(33)30-17-7-11-24(28-19(2)31)23-10-5-6-12-25(23)30/h3-6,8-10,12-16,24H,7,11,17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyCZSKFSPXWDTUEY-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.87
Rot. Bonds4

About N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 10527129) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
PubChem CID10527129
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
SMILESCC(=O)NC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIInChI=1S/C27H27N3O3/c1-18-8-3-4-9-22(18)26(32)29-21-15-13-20(14-16-21)27(33)30-17-7-11-24(28-19(2)31)23-10-5-6-12-25(23)30/h3-6,8-10,12-16,24H,7,11,17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyCZSKFSPXWDTUEY-UHFFFAOYSA-N
XLogP4.87
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(N-methyl-2-phenylethylamino)-1-(3,5-dimethyl-4-propionylaminobenzoyl)piperidine
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YM 471
CID 9810140
SK-7041
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Cyclopeptine
CID 179574
LY 188544
CID 126157
Mozavaptan Hydrochloride
CID 636389
(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide
CID 11454028
Darenzepine
CID 9819661

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (CID 10527129) is N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is CC(=O)NC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21.
What is the InChIKey of N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The InChIKey is CZSKFSPXWDTUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-18-8-3-4-9-22(18)26(32)29-21-15-13-20(14-16-21)27(33)30-17-7-11-24(28-19(2)31)23-10-5-6-12-25(23)30/h3-6,8-10,12-16,24H,7,11,17H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 441.53 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 10527129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).