(E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide

C17H25NO3 — CID 111912040

IUPAC(E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide
SMILESCOc1cccc(/C(C)=C/C(=O)NCCC(O)C(C)C)c1
InChIInChI=1S/C17H25NO3/c1-12(2)16(19)8-9-18-17(20)10-13(3)14-6-5-7-15(11-14)21-4/h5-7,10-12,16,19H,8-9H2,1-4H3,(H,18,20)/b13-10+
InChIKeyXHXHJMNKZAVYOW-JLHYYAGUSA-N
MW291.39 g/mol
LogP2.62
Rot. Bonds7

About (E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide

(E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide (PubChem CID 111912040) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide
PubChem CID111912040
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide
SMILESCOc1cccc(/C(C)=C/C(=O)NCCC(O)C(C)C)c1
InChIInChI=1S/C17H25NO3/c1-12(2)16(19)8-9-18-17(20)10-13(3)14-6-5-7-15(11-14)21-4/h5-7,10-12,16,19H,8-9H2,1-4H3,(H,18,20)/b13-10+
InChIKeyXHXHJMNKZAVYOW-JLHYYAGUSA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-hydroxybutyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111911961
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111911976
(E)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(3-methoxyphenyl)but-2-enamide
CID 111912079
(E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111912016
N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(3-methoxyphenyl)but-2-enamide
CID 71860116
2,2-difluoro-N-(3-hydroxy-4-methylpentyl)-2-(4-methoxyphenyl)acetamide
CID 109476466
N-(3-hydroxy-3-phenylpropyl)-3-methoxybenzamide
CID 90499517
3-N-(3-hydroxy-4-methylpentyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 111461509
N-[1-(2-hydroxyethyl)cyclohexyl]-3-(3-methoxyphenyl)but-2-enamide
CID 91944052
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide
CID 154775810

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide?
The IUPAC name of (E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide (CID 111912040) is (E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide.
What is the SMILES notation for (E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide?
The canonical SMILES for (E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide is COc1cccc(/C(C)=C/C(=O)NCCC(O)C(C)C)c1.
What is the InChIKey of (E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide?
The InChIKey is XHXHJMNKZAVYOW-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)16(19)8-9-18-17(20)10-13(3)14-6-5-7-15(11-14)21-4/h5-7,10-12,16,19H,8-9H2,1-4H3,(H,18,20)/b13-10+.
What are the key properties of (E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide?
(E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide has a molecular weight of 291.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide is sourced from PubChem (CID 111912040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).