4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile

C17H24ClN3O — CID 169211159

IUPAC4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile
SMILESCCc1cc(Cl)c(OC)c(N2CCN(CCCC#N)CC2)c1
InChIInChI=1S/C17H24ClN3O/c1-3-14-12-15(18)17(22-2)16(13-14)21-10-8-20(9-11-21)7-5-4-6-19/h12-13H,3-5,7-11H2,1-2H3
InChIKeyNFOGNDNXQJPFTF-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.34
Rot. Bonds6

About 4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile

4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile (PubChem CID 169211159) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile
PubChem CID169211159
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile
SMILESCCc1cc(Cl)c(OC)c(N2CCN(CCCC#N)CC2)c1
InChIInChI=1S/C17H24ClN3O/c1-3-14-12-15(18)17(22-2)16(13-14)21-10-8-20(9-11-21)7-5-4-6-19/h12-13H,3-5,7-11H2,1-2H3
InChIKeyNFOGNDNXQJPFTF-UHFFFAOYSA-N
XLogP3.34
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 130431326
1-(3-chloro-5-ethyl-2-methoxyphenyl)-4-methylpiperazine
CID 155552695
4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
CID 43086163
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione
CID 172697434
N-[5-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]pentyl]-1H-indole-2-carboxamide
CID 165112161
2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
CID 130431320
1-(3-chloro-5-ethyl-2-methoxyphenyl)-4-ethylpiperazine;1-cyclohexyl-3-methylurea
CID 171492454
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile
CID 78823634
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide
CID 130431295
N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide
CID 130431329

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile (CID 169211159) is 4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile is CCc1cc(Cl)c(OC)c(N2CCN(CCCC#N)CC2)c1.
What is the InChIKey of 4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile?
The InChIKey is NFOGNDNXQJPFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-3-14-12-15(18)17(22-2)16(13-14)21-10-8-20(9-11-21)7-5-4-6-19/h12-13H,3-5,7-11H2,1-2H3.
What are the key properties of 4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile?
4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile has a molecular weight of 321.85 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 169211159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).