(E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one

C28H33NO2 — CID 158007970

IUPAC(E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1ccc(CN(CCC2=CCc3ccccc32)C2CCCCC2)cc1)CO
InChIInChI=1S/C28H33NO2/c30-21-27(31)17-14-22-10-12-23(13-11-22)20-29(26-7-2-1-3-8-26)19-18-25-16-15-24-6-4-5-9-28(24)25/h4-6,9-14,16-17,26,30H,1-3,7-8,15,18-21H2/b17-14+
InChIKeyFENICFMCBZKBQL-SAPNQHFASA-N
MW415.58 g/mol
LogP5.43
Rot. Bonds9

About (E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one

(E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one (PubChem CID 158007970) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
PubChem CID158007970
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name(E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1ccc(CN(CCC2=CCc3ccccc32)C2CCCCC2)cc1)CO
InChIInChI=1S/C28H33NO2/c30-21-27(31)17-14-22-10-12-23(13-11-22)20-29(26-7-2-1-3-8-26)19-18-25-16-15-24-6-4-5-9-28(24)25/h4-6,9-14,16-17,26,30H,1-3,7-8,15,18-21H2/b17-14+
InChIKeyFENICFMCBZKBQL-SAPNQHFASA-N
XLogP5.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one with MolForge

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Related Compounds

(E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
CID 157378008
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide
CID 162200362
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide
CID 160782714
2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl-[2-(3H-inden-1-yl)ethyl]amino]ethyl pyrrolidine-1-carboxylate
CID 152921939
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide
CID 160936298
(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one
CID 158711999
(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid
CID 157379960
N-benzyl-N-(2-phenylethyl)cyclohexanamine
CID 35215800
3-[benzyl(cyclohexyl)amino]propanoic acid
CID 82327522
(E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one
CID 162103398
(E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one
CID 147158854
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one (CID 158007970) is (E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one is O=C(/C=C/c1ccc(CN(CCC2=CCc3ccccc32)C2CCCCC2)cc1)CO.
What is the InChIKey of (E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one?
The InChIKey is FENICFMCBZKBQL-SAPNQHFASA-N. The full InChI is InChI=1S/C28H33NO2/c30-21-27(31)17-14-22-10-12-23(13-11-22)20-29(26-7-2-1-3-8-26)19-18-25-16-15-24-6-4-5-9-28(24)25/h4-6,9-14,16-17,26,30H,1-3,7-8,15,18-21H2/b17-14+.
What are the key properties of (E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one?
(E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one has a molecular weight of 415.58 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 158007970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).