4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide

C18H27NO3 — CID 108796702

IUPAC4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCCOC(C)C)cc1C
InChIInChI=1S/C18H27NO3/c1-13(2)22-11-5-10-19-18(21)9-8-17(20)16-7-6-14(3)15(4)12-16/h6-7,12-13H,5,8-11H2,1-4H3,(H,19,21)
InChIKeyQIOSMZWJXBURDO-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.20
Rot. Bonds9

About 4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide

4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide (PubChem CID 108796702) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide
PubChem CID108796702
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCCOC(C)C)cc1C
InChIInChI=1S/C18H27NO3/c1-13(2)22-11-5-10-19-18(21)9-8-17(20)16-7-6-14(3)15(4)12-16/h6-7,12-13H,5,8-11H2,1-4H3,(H,19,21)
InChIKeyQIOSMZWJXBURDO-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-(4-phenylphenyl)-N-(3-propan-2-yloxypropyl)butanamide
CID 17475127
11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid
CID 108796694
N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796690
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
2-(3,4-dimethylanilino)-N-(3-propan-2-yloxypropyl)acetamide
CID 39378966
4-(3,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]-4-oxobutanamide
CID 9224216
4-(4-methoxyphenyl)-4-oxo-N-(2-propan-2-yloxyethyl)butanamide
CID 110418794
4-(3,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-oxobutanamide
CID 111447209
(2R)-2-(3,4-dimethylphenoxy)-N-(3-propan-2-yloxypropyl)propanamide
CID 9180877
N'-(3-methylbutyl)-N-(3-propan-2-yloxypropyl)butanediamide
CID 5167473
4-(3,4-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-4-oxobutanamide
CID 78856614
2,4,5-trimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 100709096

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide (CID 108796702) is 4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide is Cc1ccc(C(=O)CCC(=O)NCCCOC(C)C)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide?
The InChIKey is QIOSMZWJXBURDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(2)22-11-5-10-19-18(21)9-8-17(20)16-7-6-14(3)15(4)12-16/h6-7,12-13H,5,8-11H2,1-4H3,(H,19,21).
What are the key properties of 4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide?
4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide has a molecular weight of 305.42 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide is sourced from PubChem (CID 108796702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).