[(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol

C18H27NO2 — CID 97129799

IUPAC[(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol
SMILESCC[C@]1(CO)CCCN(C/C=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C18H27NO2/c1-3-18(15-20)11-5-13-19(14-18)12-4-6-16-7-9-17(21-2)10-8-16/h4,6-10,20H,3,5,11-15H2,1-2H3/b6-4+/t18-/m0/s1
InChIKeyWGRBGSXNXDQCGJ-JXTAAOLFSA-N
MW289.42 g/mol
LogP3.19
Rot. Bonds6

About [(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol

[(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol (PubChem CID 97129799) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol
PubChem CID97129799
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name[(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol
SMILESCC[C@]1(CO)CCCN(C/C=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C18H27NO2/c1-3-18(15-20)11-5-13-19(14-18)12-4-6-16-7-9-17(21-2)10-8-16/h4,6-10,20H,3,5,11-15H2,1-2H3/b6-4+/t18-/m0/s1
InChIKeyWGRBGSXNXDQCGJ-JXTAAOLFSA-N
XLogP3.19
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70771000
2-[3-(4-methoxyphenyl)prop-2-enyl]-9-oxa-2-azaspiro[5.5]undecane
CID 171134843
[(3R)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]methanol
CID 97143432
(3S,4S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methylpiperidine-3,4-diol
CID 72897547
(4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 56902690
[(3R)-3-(2-methoxyethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol
CID 97137890
3-ethyl-1-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
CID 76986276
2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 97149432
(1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol
CID 133133029
1'-[(E)-3-(4-methoxyphenyl)prop-2-enyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 56903074
[(4aR,8aR)-4a-hydroxy-7-[3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 91940762
[(4aR,8aR)-4a-hydroxy-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 72878062

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol?
The IUPAC name of [(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol (CID 97129799) is [(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol is CC[C@]1(CO)CCCN(C/C=C/c2ccc(OC)cc2)C1.
What is the InChIKey of [(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol?
The InChIKey is WGRBGSXNXDQCGJ-JXTAAOLFSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-18(15-20)11-5-13-19(14-18)12-4-6-16-7-9-17(21-2)10-8-16/h4,6-10,20H,3,5,11-15H2,1-2H3/b6-4+/t18-/m0/s1.
What are the key properties of [(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol?
[(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol has a molecular weight of 289.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol is sourced from PubChem (CID 97129799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).