(3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone

C12H15ClN2O — CID 550876

IUPAC(3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C12H15ClN2O/c1-14-5-7-15(8-6-14)12(16)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3
InChIKeyJMCVROBSFMMHPI-UHFFFAOYSA-N
MW238.72 g/mol
LogP1.73
Rot. Bonds1

About (3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone

(3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 550876) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is (3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID550876
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name(3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C12H15ClN2O/c1-14-5-7-15(8-6-14)12(16)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3
InChIKeyJMCVROBSFMMHPI-UHFFFAOYSA-N
XLogP1.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone (CID 550876) is (3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JMCVROBSFMMHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-14-5-7-15(8-6-14)12(16)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3.
What are the key properties of (3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone?
(3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 238.72 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 550876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).