(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone

C20H22ClN2O+ — CID 3562868

IUPAC(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CC[NH+](CC=Cc2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O/c21-19-10-4-9-18(16-19)20(24)23-14-12-22(13-15-23)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/p+1
InChIKeyGUMVUXYDSKHJOY-UHFFFAOYSA-O
MW341.86 g/mol
LogP2.39
Rot. Bonds4

About (3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone

(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone (PubChem CID 3562868) has the molecular formula C20H22ClN2O+ and a molecular weight of 341.86 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
PubChem CID3562868
Molecular FormulaC20H22ClN2O+
Molecular Weight341.86 g/mol
Exact Mass341.14
IUPAC Name(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CC[NH+](CC=Cc2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O/c21-19-10-4-9-18(16-19)20(24)23-14-12-22(13-15-23)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/p+1
InChIKeyGUMVUXYDSKHJOY-UHFFFAOYSA-O
XLogP2.39
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 2095198
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 33137658
(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride
CID 18531723
1-(2,5-dichlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6200212
(3-chlorophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925154
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride
CID 43834597
(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
CID 4743763
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
(3-hydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78785217

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone (CID 3562868) is (3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CC[NH+](CC=Cc2ccccc2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is GUMVUXYDSKHJOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClN2O/c21-19-10-4-9-18(16-19)20(24)23-14-12-22(13-15-23)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/p+1.
What are the key properties of (3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone?
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 341.86 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 3562868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).