(E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C14H17ClN2O — CID 809660

IUPAC(E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClN2O/c1-16-8-10-17(11-9-16)14(18)7-4-12-2-5-13(15)6-3-12/h2-7H,8-11H2,1H3/b7-4+
InChIKeySCWGFVNUJVKSPF-QPJJXVBHSA-N
MW264.76 g/mol
LogP2.13
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 809660) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID809660
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name(E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClN2O/c1-16-8-10-17(11-9-16)14(18)7-4-12-2-5-13(15)6-3-12/h2-7H,8-11H2,1H3/b7-4+
InChIKeySCWGFVNUJVKSPF-QPJJXVBHSA-N
XLogP2.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 809660) is (E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is SCWGFVNUJVKSPF-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-16-8-10-17(11-9-16)14(18)7-4-12-2-5-13(15)6-3-12/h2-7H,8-11H2,1H3/b7-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 264.76 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 809660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).