(E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one

C24H28ClNO3 — CID 143687481

IUPAC(E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one
SMILESCOc1cccc(OC)c1C1CCN(C(=O)/C(C)=C/c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C24H28ClNO3/c1-16-8-9-20(25)15-19(16)14-17(2)24(27)26-12-10-18(11-13-26)23-21(28-3)6-5-7-22(23)29-4/h5-9,14-15,18H,10-13H2,1-4H3/b17-14+
InChIKeyJPXJBRBNPLBLJK-SAPNQHFASA-N
MW413.95 g/mol
LogP5.48
Rot. Bonds5

About (E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one

(E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 143687481) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one
PubChem CID143687481
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name(E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one
SMILESCOc1cccc(OC)c1C1CCN(C(=O)/C(C)=C/c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C24H28ClNO3/c1-16-8-9-20(25)15-19(16)14-17(2)24(27)26-12-10-18(11-13-26)23-21(28-3)6-5-7-22(23)29-4/h5-9,14-15,18H,10-13H2,1-4H3/b17-14+
InChIKeyJPXJBRBNPLBLJK-SAPNQHFASA-N
XLogP5.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-2-[4-(2,6-dimethoxyphenyl)piperidine-1-carbonyl]indol-1-yl]-N,N-dimethylacetamide
CID 24989652
N-(5-chloro-2-methylphenyl)-1-(2,6-dimethoxybenzoyl)piperidine-4-carboxamide
CID 126025508
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
5-chloro-N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-2-methoxybenzamide
CID 108552221
bis(2-cyclopropyl-3-methoxyphenyl)methanone
CID 73011768
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonitrile
CID 49064321
5-chloro-2-methoxy-N-[1-(3-methylbenzoyl)piperidin-4-yl]benzamide
CID 108552263
1-[4-(4-chloro-2-hydroxyphenyl)piperidin-1-yl]ethanone
CID 140512858
2-(1-acetylpiperidin-4-yl)-4-chlorobenzaldehyde
CID 88817221
[4-(2-methoxyphenyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 2728064

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one (CID 143687481) is (E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one is COc1cccc(OC)c1C1CCN(C(=O)/C(C)=C/c2cc(Cl)ccc2C)CC1.
What is the InChIKey of (E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one?
The InChIKey is JPXJBRBNPLBLJK-SAPNQHFASA-N. The full InChI is InChI=1S/C24H28ClNO3/c1-16-8-9-20(25)15-19(16)14-17(2)24(27)26-12-10-18(11-13-26)23-21(28-3)6-5-7-22(23)29-4/h5-9,14-15,18H,10-13H2,1-4H3/b17-14+.
What are the key properties of (E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one?
(E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 413.95 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-methylphenyl)-1-[4-(2,6-dimethoxyphenyl)piperidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 143687481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).