(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

C19H21ClN3O+ — CID 9226079

IUPAC(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C19H20ClN3O/c20-18-3-1-2-16(14-18)4-5-19(24)23-12-10-22(11-13-23)15-17-6-8-21-9-7-17/h1-9,14H,10-13,15H2/p+1/b5-4+
InChIKeyVRHGBWTZWPFRSH-SNAWJCMRSA-O
MW342.85 g/mol
LogP1.68
Rot. Bonds4

About (E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one (PubChem CID 9226079) has the molecular formula C19H21ClN3O+ and a molecular weight of 342.85 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
PubChem CID9226079
Molecular FormulaC19H21ClN3O+
Molecular Weight342.85 g/mol
Exact Mass342.14
IUPAC Name(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C19H20ClN3O/c20-18-3-1-2-16(14-18)4-5-19(24)23-12-10-22(11-13-23)15-17-6-8-21-9-7-17/h1-9,14H,10-13,15H2/p+1/b5-4+
InChIKeyVRHGBWTZWPFRSH-SNAWJCMRSA-O
XLogP1.68
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 51.68
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)-3-(2,6-dichlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226481
(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180615
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226385
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(E)-3-(3-methylphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181591
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226605
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 8642956
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one (CID 9226079) is (E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The InChIKey is VRHGBWTZWPFRSH-SNAWJCMRSA-O. The full InChI is InChI=1S/C19H20ClN3O/c20-18-3-1-2-16(14-18)4-5-19(24)23-12-10-22(11-13-23)15-17-6-8-21-9-7-17/h1-9,14H,10-13,15H2/p+1/b5-4+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one has a molecular weight of 342.85 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9226079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).