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

C15H19ClN2O — CID 6025708

IUPAC(E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
SMILESCCN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H19ClN2O/c1-2-17-8-10-18(11-9-17)15(19)7-6-13-4-3-5-14(16)12-13/h3-7,12H,2,8-11H2,1H3/b7-6+
InChIKeyHKTQGWKDDHPICM-VOTSOKGWSA-N
MW278.78 g/mol
LogP2.52
Rot. Bonds3

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

(E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 6025708) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
PubChem CID6025708
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name(E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
SMILESCCN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H19ClN2O/c1-2-17-8-10-18(11-9-17)15(19)7-6-13-4-3-5-14(16)12-13/h3-7,12H,2,8-11H2,1H3/b7-6+
InChIKeyHKTQGWKDDHPICM-VOTSOKGWSA-N
XLogP2.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.52
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-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one (CID 6025708) is (E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one is CCN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is HKTQGWKDDHPICM-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-2-17-8-10-18(11-9-17)15(19)7-6-13-4-3-5-14(16)12-13/h3-7,12H,2,8-11H2,1H3/b7-6+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 278.78 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6025708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).