(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one

C19H27NO — CID 6011595

IUPAC(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC1CC(C)CN(C(=O)/C=C/c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C19H27NO/c1-14(2)18-8-5-17(6-9-18)7-10-19(21)20-12-15(3)11-16(4)13-20/h5-10,14-16H,11-13H2,1-4H3/b10-7+
InChIKeyLVQICQRYXCFQHA-JXMROGBWSA-N
MW285.43 g/mol
LogP4.33
Rot. Bonds3

About (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 6011595) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID6011595
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC1CC(C)CN(C(=O)/C=C/c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C19H27NO/c1-14(2)18-8-5-17(6-9-18)7-10-19(21)20-12-15(3)11-16(4)13-20/h5-10,14-16H,11-13H2,1-4H3/b10-7+
InChIKeyLVQICQRYXCFQHA-JXMROGBWSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.33
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)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
(3,5-dimethylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 4191222
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 2168516
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 102603816
(E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one
CID 68782006
(E)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 39585313
(E)-1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 33017857
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
(E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one
CID 115344240
N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide
CID 42992234

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 6011595) is (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one is CC1CC(C)CN(C(=O)/C=C/c2ccc(C(C)C)cc2)C1.
What is the InChIKey of (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is LVQICQRYXCFQHA-JXMROGBWSA-N. The full InChI is InChI=1S/C19H27NO/c1-14(2)18-8-5-17(6-9-18)7-10-19(21)20-12-15(3)11-16(4)13-20/h5-10,14-16H,11-13H2,1-4H3/b10-7+.
What are the key properties of (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 285.43 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6011595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).