1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide

C16H23N3O2 — CID 127247811

IUPAC1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide
SMILESCc1ccccc1CC(=O)N1CCN(C)CC(C(N)=O)C1
InChIInChI=1S/C16H23N3O2/c1-12-5-3-4-6-13(12)9-15(20)19-8-7-18(2)10-14(11-19)16(17)21/h3-6,14H,7-11H2,1-2H3,(H2,17,21)
InChIKeyRQKJDLUNGHXOGA-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.41
Rot. Bonds3

About 1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide

1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide (PubChem CID 127247811) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide
PubChem CID127247811
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide
SMILESCc1ccccc1CC(=O)N1CCN(C)CC(C(N)=O)C1
InChIInChI=1S/C16H23N3O2/c1-12-5-3-4-6-13(12)9-15(20)19-8-7-18(2)10-14(11-19)16(17)21/h3-6,14H,7-11H2,1-2H3,(H2,17,21)
InChIKeyRQKJDLUNGHXOGA-UHFFFAOYSA-N
XLogP0.41
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 56885508
1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide
CID 127245309
(6R)-1-methyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepane-6-carboxamide
CID 124943372
methyl 1-[2-(2-methylphenyl)acetyl]pyrrolidine-3-carboxylate
CID 113226248
1-(4-aminopiperidin-1-yl)-2-(2-methylphenyl)ethanone;hydrochloride
CID 119164426
(6S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 124949688
(3S)-1-[2-(2-ethylphenyl)acetyl]piperidine-3-carboxamide
CID 172675194
methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919146
3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119311717
1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 110107405
1-[3-(methylamino)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride
CID 119259854
1-(4-cyclohexylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 17145729

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide (CID 127247811) is 1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide is Cc1ccccc1CC(=O)N1CCN(C)CC(C(N)=O)C1.
What is the InChIKey of 1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide?
The InChIKey is RQKJDLUNGHXOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12-5-3-4-6-13(12)9-15(20)19-8-7-18(2)10-14(11-19)16(17)21/h3-6,14H,7-11H2,1-2H3,(H2,17,21).
What are the key properties of 1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide?
1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide has a molecular weight of 289.38 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127247811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).