4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile

C14H16ClN3O — CID 62947155

IUPAC4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
SMILESCC(=O)N1CCCN(c2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C14H16ClN3O/c1-11(19)17-5-2-6-18(8-7-17)13-4-3-12(10-16)14(15)9-13/h3-4,9H,2,5-8H2,1H3
InChIKeyQPOSMKPIECDHRA-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.27
Rot. Bonds1

About 4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile

4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile (PubChem CID 62947155) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
PubChem CID62947155
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
SMILESCC(=O)N1CCCN(c2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C14H16ClN3O/c1-11(19)17-5-2-6-18(8-7-17)13-4-3-12(10-16)14(15)9-13/h3-4,9H,2,5-8H2,1H3
InChIKeyQPOSMKPIECDHRA-UHFFFAOYSA-N
XLogP2.27
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133288465
2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid
CID 62945990
2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133297719
1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 142506397
1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
CID 62944659
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
1-(3-chloro-4-cyanophenyl)-N,N-dimethylpiperidine-3-carboxamide
CID 133304205
2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
CID 55023991
2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133299073
1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 54014888
2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile
CID 133300121
tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 133300743

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile?
The IUPAC name of 4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile (CID 62947155) is 4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile?
The canonical SMILES for 4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile is CC(=O)N1CCCN(c2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile?
The InChIKey is QPOSMKPIECDHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-11(19)17-5-2-6-18(8-7-17)13-4-3-12(10-16)14(15)9-13/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile?
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile has a molecular weight of 277.75 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile is sourced from PubChem (CID 62947155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).