(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one

C16H19Cl2NO — CID 6016233

IUPAC(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCCC(C)N1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2NO/c1-11-4-3-5-12(2)19(11)16(20)9-7-13-6-8-14(17)15(18)10-13/h6-12H,3-5H2,1-2H3/b9-7+
InChIKeyBKEFGBRKFZYXCT-VQHVLOKHSA-N
MW312.24 g/mol
LogP4.80
Rot. Bonds2

About (E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 6016233) has the molecular formula C16H19Cl2NO and a molecular weight of 312.24 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
PubChem CID6016233
Molecular FormulaC16H19Cl2NO
Molecular Weight312.24 g/mol
Exact Mass311.08
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCCC(C)N1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2NO/c1-11-4-3-5-12(2)19(11)16(20)9-7-13-6-8-14(17)15(18)10-13/h6-12H,3-5H2,1-2H3/b9-7+
InChIKeyBKEFGBRKFZYXCT-VQHVLOKHSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27511781
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92928090
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 18159123
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
(E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride
CID 10021574
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one (CID 6016233) is (E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one is CC1CCCC(C)N1C(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is BKEFGBRKFZYXCT-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H19Cl2NO/c1-11-4-3-5-12(2)19(11)16(20)9-7-13-6-8-14(17)15(18)10-13/h6-12H,3-5H2,1-2H3/b9-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 312.24 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6016233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).