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

C14H17ClN2O — CID 82704903

IUPAC(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@@H]1CNCCN1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O/c1-11-10-16-8-9-17(11)14(18)7-4-12-2-5-13(15)6-3-12/h2-7,11,16H,8-10H2,1H3/b7-4+/t11-/m1/s1
InChIKeyKWZBURFECXSDLZ-TZOMUSMUSA-N
MW264.76 g/mol
LogP2.17
Rot. Bonds2

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

(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 82704903) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID82704903
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@@H]1CNCCN1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O/c1-11-10-16-8-9-17(11)14(18)7-4-12-2-5-13(15)6-3-12/h2-7,11,16H,8-10H2,1H3/b7-4+/t11-/m1/s1
InChIKeyKWZBURFECXSDLZ-TZOMUSMUSA-N
XLogP2.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(2S)-2-methylpiperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 82705198
3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
CID 126771870
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
CID 126790047
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 94993777
(E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 115491830
(E)-1-(2-methylpiperazin-1-yl)-3-quinolin-2-ylprop-2-en-1-one
CID 129009156
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
(2,4-dichlorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672241
(5-chloro-2-fluorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472374

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 82704903) is (E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one is C[C@@H]1CNCCN1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is KWZBURFECXSDLZ-TZOMUSMUSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-11-10-16-8-9-17(11)14(18)7-4-12-2-5-13(15)6-3-12/h2-7,11,16H,8-10H2,1H3/b7-4+/t11-/m1/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 264.76 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 82704903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).