4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide

C18H27NO3 — CID 111447209

IUPAC4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCC(C)CC(C)O)cc1C
InChIInChI=1S/C18H27NO3/c1-12(9-15(4)20)11-19-18(22)8-7-17(21)16-6-5-13(2)14(3)10-16/h5-6,10,12,15,20H,7-9,11H2,1-4H3,(H,19,22)
InChIKeyJZEMADFWTPDIGM-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.79
Rot. Bonds8

About 4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide

4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide (PubChem CID 111447209) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide
PubChem CID111447209
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCC(C)CC(C)O)cc1C
InChIInChI=1S/C18H27NO3/c1-12(9-15(4)20)11-19-18(22)8-7-17(21)16-6-5-13(2)14(3)10-16/h5-6,10,12,15,20H,7-9,11H2,1-4H3,(H,19,22)
InChIKeyJZEMADFWTPDIGM-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide
CID 111447249
N-(4-hydroxy-2-methylpentyl)-4-oxo-4-phenylbutanamide
CID 111447676
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796690
4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide
CID 108796702
4-(3,4-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-4-oxobutanamide
CID 78856614
N-(4-hydroxy-2-methylpentyl)-3-methoxy-4-methylbenzamide
CID 111447086
11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid
CID 108796694
4-fluoro-N-(4-hydroxy-2-methylpentyl)-3-methylbenzamide
CID 111447266
N-[(4-acetamidophenyl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 18154236
3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide
CID 96570209
6-amino-1-(3,4-dimethylphenyl)-4-methylhexan-1-one
CID 116581624

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide (CID 111447209) is 4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCC(C)CC(C)O)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide?
The InChIKey is JZEMADFWTPDIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12(9-15(4)20)11-19-18(22)8-7-17(21)16-6-5-13(2)14(3)10-16/h5-6,10,12,15,20H,7-9,11H2,1-4H3,(H,19,22).
What are the key properties of 4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide?
4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide has a molecular weight of 305.42 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide is sourced from PubChem (CID 111447209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).