N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide

C21H25N3O2 — CID 23881003

IUPACN-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C21H25N3O2/c1-17-8-5-6-11-19(17)20(25)23-12-7-13-24(15-14-23)21(26)22-16-18-9-3-2-4-10-18/h2-6,8-11H,7,12-16H2,1H3,(H,22,26)
InChIKeyGHXUFKIDGBPJLS-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.05
Rot. Bonds3

About N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide

N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 23881003) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID23881003
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C21H25N3O2/c1-17-8-5-6-11-19(17)20(25)23-12-7-13-24(15-14-23)21(26)22-16-18-9-3-2-4-10-18/h2-6,8-11H,7,12-16H2,1H3,(H,22,26)
InChIKeyGHXUFKIDGBPJLS-UHFFFAOYSA-N
XLogP3.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzylazonane-1-carboxamide
CID 130689649
N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide
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N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide
CID 110811324
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
N-cyclopentyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 110811448
N-benzyl-4-(3-methylbenzoyl)piperazine-1-carboxamide
CID 23855406
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 108897154
N-benzyl-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113106580
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660
N-benzyl-4,4-dimethylazepane-1-carboxamide
CID 103713688

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide (CID 23881003) is N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide is Cc1ccccc1C(=O)N1CCCN(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is GHXUFKIDGBPJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-17-8-5-6-11-19(17)20(25)23-12-7-13-24(15-14-23)21(26)22-16-18-9-3-2-4-10-18/h2-6,8-11H,7,12-16H2,1H3,(H,22,26).
What are the key properties of N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide?
N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 23881003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).