1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide

C16H21N3O3 — CID 110107413

IUPAC1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(C)cc2)CC(C(N)=O)C1
InChIInChI=1S/C16H21N3O3/c1-11-3-5-13(6-4-11)16(22)19-8-7-18(12(2)20)9-14(10-19)15(17)21/h3-6,14H,7-10H2,1-2H3,(H2,17,21)
InChIKeyBZMWVOMIGCMKFO-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.40
Rot. Bonds2

About 1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide

1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide (PubChem CID 110107413) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide
PubChem CID110107413
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(C)cc2)CC(C(N)=O)C1
InChIInChI=1S/C16H21N3O3/c1-11-3-5-13(6-4-11)16(22)19-8-7-18(12(2)20)9-14(10-19)15(17)21/h3-6,14H,7-10H2,1-2H3,(H2,17,21)
InChIKeyBZMWVOMIGCMKFO-UHFFFAOYSA-N
XLogP0.40
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
(4-aminopiperazin-1-yl)-(4-methylphenyl)methanone
CID 82285874
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
1-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 50896042
(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 3113347
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 121451774
N-[4-(carbamoylamino)phenyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55627027
(3R)-1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]piperidine-3-carboxylic acid
CID 124697990
(6S)-1-acetyl-4-(quinoline-8-carbonyl)-1,4-diazepane-6-carboxamide
CID 124999705
1-[4-[4-(3-methylpiperidine-1-carbonyl)benzoyl]piperazin-1-yl]ethanone
CID 109046471

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide (CID 110107413) is 1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide is CC(=O)N1CCN(C(=O)c2ccc(C)cc2)CC(C(N)=O)C1.
What is the InChIKey of 1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide?
The InChIKey is BZMWVOMIGCMKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-3-5-13(6-4-11)16(22)19-8-7-18(12(2)20)9-14(10-19)15(17)21/h3-6,14H,7-10H2,1-2H3,(H2,17,21).
What are the key properties of 1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide?
1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(4-methylbenzoyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 110107413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).