N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide

C14H19NO3 — CID 3031126

IUPACN-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCCO)cc1
InChIInChI=1S/C14H19NO3/c1-11-3-5-12(6-4-11)13(17)7-8-14(18)15-9-2-10-16/h3-6,16H,2,7-10H2,1H3,(H,15,18)
InChIKeyRAEBGJBMAZYJKT-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.46
Rot. Bonds7

About N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide

N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 3031126) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID3031126
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCCO)cc1
InChIInChI=1S/C14H19NO3/c1-11-3-5-12(6-4-11)13(17)7-8-14(18)15-9-2-10-16/h3-6,16H,2,7-10H2,1H3,(H,15,18)
InChIKeyRAEBGJBMAZYJKT-UHFFFAOYSA-N
XLogP1.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide (CID 3031126) is N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCCCO)cc1.
What is the InChIKey of N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is RAEBGJBMAZYJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-3-5-12(6-4-11)13(17)7-8-14(18)15-9-2-10-16/h3-6,16H,2,7-10H2,1H3,(H,15,18).
What are the key properties of N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide?
N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 249.31 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 3031126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).