(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one

C21H29NO — CID 110184789

IUPAC(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC1CCC(C2CCCCN2C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H29NO/c1-17-10-13-19(14-11-17)20-9-5-6-16-22(20)21(23)15-12-18-7-3-2-4-8-18/h2-4,7-8,12,15,17,19-20H,5-6,9-11,13-14,16H2,1H3/b15-12+
InChIKeySKBUDPNNHIMZMT-NTCAYCPXSA-N
MW311.47 g/mol
LogP4.91
Rot. Bonds3

About (E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 110184789) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID110184789
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC1CCC(C2CCCCN2C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H29NO/c1-17-10-13-19(14-11-17)20-9-5-6-16-22(20)21(23)15-12-18-7-3-2-4-8-18/h2-4,7-8,12,15,17,19-20H,5-6,9-11,13-14,16H2,1H3/b15-12+
InChIKeySKBUDPNNHIMZMT-NTCAYCPXSA-N
XLogP4.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.91
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-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
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(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
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(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
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CID 171140260
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
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(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
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(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
1-(4-cyclopropyl-2-methylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 171156673
(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 110184789) is (E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one is CC1CCC(C2CCCCN2C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is SKBUDPNNHIMZMT-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H29NO/c1-17-10-13-19(14-11-17)20-9-5-6-16-22(20)21(23)15-12-18-7-3-2-4-8-18/h2-4,7-8,12,15,17,19-20H,5-6,9-11,13-14,16H2,1H3/b15-12+.
What are the key properties of (E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 311.47 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 110184789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).