3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile

C15H18ClN3O — CID 115347864

IUPAC3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)C(Cl)c2ccccc2)CC1
InChIInChI=1S/C15H18ClN3O/c16-14(13-5-2-1-3-6-13)15(20)19-11-9-18(10-12-19)8-4-7-17/h1-3,5-6,14H,4,8-12H2
InChIKeyLLPFATGBTLTJBJ-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.02
Rot. Bonds4

About 3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile

3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile (PubChem CID 115347864) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile
PubChem CID115347864
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)C(Cl)c2ccccc2)CC1
InChIInChI=1S/C15H18ClN3O/c16-14(13-5-2-1-3-6-13)15(20)19-11-9-18(10-12-19)8-4-7-17/h1-3,5-6,14H,4,8-12H2
InChIKeyLLPFATGBTLTJBJ-UHFFFAOYSA-N
XLogP2.02
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 43133201
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride
CID 54584728
N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 42710281
2-chloro-1-(4-ethylpiperidin-1-yl)-2-phenylethanone
CID 54876088
2,2-diphenyl-1-(4-propylpiperazin-1-yl)ethanone
CID 11232518
3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile
CID 115347852
3-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]propanenitrile
CID 54788097
3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788123
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
2-chloro-1-[4-(dimethylamino)piperidin-1-yl]-2-phenylethanone
CID 43585921
3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile
CID 107472554
2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 3509836

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile (CID 115347864) is 3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=O)C(Cl)c2ccccc2)CC1.
What is the InChIKey of 3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile?
The InChIKey is LLPFATGBTLTJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c16-14(13-5-2-1-3-6-13)15(20)19-11-9-18(10-12-19)8-4-7-17/h1-3,5-6,14H,4,8-12H2.
What are the key properties of 3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile?
3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile has a molecular weight of 291.78 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 115347864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).