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

C17H25NO3 — CID 111780107

IUPACN-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide
SMILESCOc1ccc(C(C)=CC(=O)NCC(C)CC(C)O)cc1
InChIInChI=1S/C17H25NO3/c1-12(9-14(3)19)11-18-17(20)10-13(2)15-5-7-16(21-4)8-6-15/h5-8,10,12,14,19H,9,11H2,1-4H3,(H,18,20)
InChIKeyGDLWOFZYWDZVHI-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.62
Rot. Bonds7

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

N-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide (PubChem CID 111780107) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide
PubChem CID111780107
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide
SMILESCOc1ccc(C(C)=CC(=O)NCC(C)CC(C)O)cc1
InChIInChI=1S/C17H25NO3/c1-12(9-14(3)19)11-18-17(20)10-13(2)15-5-7-16(21-4)8-6-15/h5-8,10,12,14,19H,9,11H2,1-4H3,(H,18,20)
InChIKeyGDLWOFZYWDZVHI-UHFFFAOYSA-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

N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 111447585
(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-methoxyphenyl)but-2-enamide
CID 110302061
N-[2-[[(E)-3-(4-methoxyphenyl)but-2-enoyl]amino]ethyl]benzamide
CID 110309408
(Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide
CID 111970449
(E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide
CID 111788938
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
4-(difluoromethoxy)-N-(4-hydroxy-2-methylpentyl)benzamide
CID 111447534
(E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide
CID 110417037
N-(4-hydroxy-2-methylpentyl)-2-(5-methoxyindol-1-yl)acetamide
CID 111447043
1-(3,5-dimethoxyphenyl)-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea
CID 95635554
4-[3-[(4-hydroxy-2-methylpentyl)amino]-3-oxoprop-1-enyl]benzamide
CID 111595447
N-(4-hydroxy-2-methylpentyl)-3-methoxy-4-methylbenzamide
CID 111447086

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide?
The IUPAC name of N-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide (CID 111780107) is N-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide.
What is the SMILES notation for N-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide?
The canonical SMILES for N-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide is COc1ccc(C(C)=CC(=O)NCC(C)CC(C)O)cc1.
What is the InChIKey of N-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide?
The InChIKey is GDLWOFZYWDZVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(9-14(3)19)11-18-17(20)10-13(2)15-5-7-16(21-4)8-6-15/h5-8,10,12,14,19H,9,11H2,1-4H3,(H,18,20).
What are the key properties of N-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide?
N-(4-hydroxy-2-methylpentyl)-3-(4-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 N-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide is sourced from PubChem (CID 111780107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).