(3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone

C24H24ClNO — CID 137371969

IUPAC(3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone
SMILESCc1cccc(C#C/C=C2\CCN(C(=O)c3cccc(Cl)c3)CC2(C)C)c1
InChIInChI=1S/C24H24ClNO/c1-18-7-4-8-19(15-18)9-5-11-21-13-14-26(17-24(21,2)3)23(27)20-10-6-12-22(25)16-20/h4,6-8,10-12,15-16H,13-14,17H2,1-3H3/b21-11+
InChIKeyOWXODYMAZCAVLQ-SRZZPIQSSA-N
MW377.92 g/mol
LogP5.50
Rot. Bonds1

About (3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone

(3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone (PubChem CID 137371969) has the molecular formula C24H24ClNO and a molecular weight of 377.92 g/mol. Its IUPAC name is (3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone
PubChem CID137371969
Molecular FormulaC24H24ClNO
Molecular Weight377.92 g/mol
Exact Mass377.15
IUPAC Name(3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone
SMILESCc1cccc(C#C/C=C2\CCN(C(=O)c3cccc(Cl)c3)CC2(C)C)c1
InChIInChI=1S/C24H24ClNO/c1-18-7-4-8-19(15-18)9-5-11-21-13-14-26(17-24(21,2)3)23(27)20-10-6-12-22(25)16-20/h4,6-8,10-12,15-16H,13-14,17H2,1-3H3/b21-11+
InChIKeyOWXODYMAZCAVLQ-SRZZPIQSSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.92
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone
CID 137371987
(3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone
CID 137386221
1-(3-chlorophenyl)-2-[(4E)-4-[3-(3-hydroxyphenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]ethanone
CID 142509071
[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone
CID 137372009
1-(3-chlorobenzoyl)-3-ethylpiperidin-4-one
CID 114508192
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818383
[4-[C-[2-(3-chlorophenyl)ethynyl]-N-methylcarbonimidoyl]-3-methylidenepiperazin-1-yl]-(3-methylphenyl)methanone
CID 153328618
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 69316749
[4-(2,5-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080273
6-(3-chlorobenzoyl)-2-(3-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622545
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080334
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 69320476

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone (CID 137371969) is (3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone is Cc1cccc(C#C/C=C2\CCN(C(=O)c3cccc(Cl)c3)CC2(C)C)c1.
What is the InChIKey of (3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone?
The InChIKey is OWXODYMAZCAVLQ-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H24ClNO/c1-18-7-4-8-19(15-18)9-5-11-21-13-14-26(17-24(21,2)3)23(27)20-10-6-12-22(25)16-20/h4,6-8,10-12,15-16H,13-14,17H2,1-3H3/b21-11+.
What are the key properties of (3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone?
(3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone has a molecular weight of 377.92 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone is sourced from PubChem (CID 137371969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).