[2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate

C15H21NO3 — CID 129312469

IUPAC[2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate
SMILESCNC(=O)c1ccc(OC(C)=O)c(CCC(C)C)c1
InChIInChI=1S/C15H21NO3/c1-10(2)5-6-12-9-13(15(18)16-4)7-8-14(12)19-11(3)17/h7-10H,5-6H2,1-4H3,(H,16,18)
InChIKeyMUMPWRKSHOQBJM-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.56
Rot. Bonds5

About [2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate

[2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate (PubChem CID 129312469) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate
PubChem CID129312469
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate
SMILESCNC(=O)c1ccc(OC(C)=O)c(CCC(C)C)c1
InChIInChI=1S/C15H21NO3/c1-10(2)5-6-12-9-13(15(18)16-4)7-8-14(12)19-11(3)17/h7-10H,5-6H2,1-4H3,(H,16,18)
InChIKeyMUMPWRKSHOQBJM-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate
CID 154084815
[2-fluoro-4-(methylcarbamoyl)phenyl] acetate
CID 165120813
[4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate
CID 134100040
3-bromo-N-methyl-4-(2-methylpropoxy)benzamide
CID 17351710
[2,3-diacetyloxy-5-(methylcarbamoyl)phenyl] acetate
CID 23335105
N,3-dimethyl-4-(3-methylpentyl)benzamide
CID 165142506
methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate
CID 11278311
methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate
CID 11209526
[2-ethyl-4-[1-(methylcarbamoyloxy)ethyl]phenyl] acetate
CID 90719762
[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate
CID 139641556
N-methyl-4-(5-methylhexan-2-ylamino)benzamide
CID 43683632
3-hydroxy-4-methoxy-N-(3-methylbutyl)benzamide
CID 79600016

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate?
The IUPAC name of [2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate (CID 129312469) is [2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate.
What is the SMILES notation for [2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate?
The canonical SMILES for [2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate is CNC(=O)c1ccc(OC(C)=O)c(CCC(C)C)c1.
What is the InChIKey of [2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate?
The InChIKey is MUMPWRKSHOQBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)5-6-12-9-13(15(18)16-4)7-8-14(12)19-11(3)17/h7-10H,5-6H2,1-4H3,(H,16,18).
What are the key properties of [2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate?
[2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate has a molecular weight of 263.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate is sourced from PubChem (CID 129312469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).