[4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone

C15H21ClN2O — CID 63395254

IUPAC[4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(CCCl)CC2)c(C)c1
InChIInChI=1S/C15H21ClN2O/c1-12-3-4-14(13(2)11-12)15(19)18-9-7-17(6-5-16)8-10-18/h3-4,11H,5-10H2,1-2H3
InChIKeyZIPGOPAXBGBTRU-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.30
Rot. Bonds3

About [4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone

[4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 63395254) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone
PubChem CID63395254
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(CCCl)CC2)c(C)c1
InChIInChI=1S/C15H21ClN2O/c1-12-3-4-14(13(2)11-12)15(19)18-9-7-17(6-5-16)8-10-18/h3-4,11H,5-10H2,1-2H3
InChIKeyZIPGOPAXBGBTRU-UHFFFAOYSA-N
XLogP2.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81117829
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
[4-(2-chloroethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65460843
(2,4-dimethylphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779839
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 122145539
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434
1-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799984
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 19292997
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
1-(2,4-dimethylbenzoyl)piperidin-4-one
CID 24709834
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone (CID 63395254) is [4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCN(CCCl)CC2)c(C)c1.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is ZIPGOPAXBGBTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-12-3-4-14(13(2)11-12)15(19)18-9-7-17(6-5-16)8-10-18/h3-4,11H,5-10H2,1-2H3.
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone?
[4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 280.80 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)piperazin-1-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 63395254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).