4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide

C15H20ClN3O2 — CID 23907940

IUPAC4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClN3O2/c1-11-4-5-13(10-14(11)16)17-15(21)19-7-3-6-18(8-9-19)12(2)20/h4-5,10H,3,6-9H2,1-2H3,(H,17,21)
InChIKeyDFOUSZQTHDOGME-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.73
Rot. Bonds1

About 4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide

4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 23907940) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID23907940
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClN3O2/c1-11-4-5-13(10-14(11)16)17-15(21)19-7-3-6-18(8-9-19)12(2)20/h4-5,10H,3,6-9H2,1-2H3,(H,17,21)
InChIKeyDFOUSZQTHDOGME-UHFFFAOYSA-N
XLogP2.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
N-(3-chloro-4-methylphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185093
N-(3-chloro-4-methylphenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 80703460
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888
N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 2476720
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
N-(3-chloro-4-methylphenyl)-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide
CID 55768358
(3S)-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide
CID 9068498
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide
CID 72920823
N-(3-chloro-4-methylphenyl)-4-cyano-4-methylpiperidine-1-carboxamide
CID 103993100
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide (CID 23907940) is 4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is DFOUSZQTHDOGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-11-4-5-13(10-14(11)16)17-15(21)19-7-3-6-18(8-9-19)12(2)20/h4-5,10H,3,6-9H2,1-2H3,(H,17,21).
What are the key properties of 4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide?
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 309.80 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 23907940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).