3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile

C15H18ClN3O — CID 115347859

IUPAC3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)c2cccc(CCl)c2)CC1
InChIInChI=1S/C15H18ClN3O/c16-12-13-3-1-4-14(11-13)15(20)19-9-7-18(8-10-19)6-2-5-17/h1,3-4,11H,2,6-10,12H2
InChIKeyJWDHGTZDLFMKEU-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.10
Rot. Bonds4

About 3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile

3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile (PubChem CID 115347859) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
PubChem CID115347859
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)c2cccc(CCl)c2)CC1
InChIInChI=1S/C15H18ClN3O/c16-12-13-3-1-4-14(11-13)15(20)19-9-7-18(8-10-19)6-2-5-17/h1,3-4,11H,2,6-10,12H2
InChIKeyJWDHGTZDLFMKEU-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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

3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate
CID 54788465
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile
CID 28705418
3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
CID 115347996
[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone
CID 60950033
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 2794604
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 63395341
1-[3-(chloromethyl)benzoyl]piperidine-4-carboxamide
CID 43333364

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile (CID 115347859) is 3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=O)c2cccc(CCl)c2)CC1.
What is the InChIKey of 3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile?
The InChIKey is JWDHGTZDLFMKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c16-12-13-3-1-4-14(11-13)15(20)19-9-7-18(8-10-19)6-2-5-17/h1,3-4,11H,2,6-10,12H2.
What are the key properties of 3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile?
3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile has a molecular weight of 291.78 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 115347859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).