[2-(3-methylbutanimidoyl)phenyl] benzoate

C18H19NO2 — CID 146420931

IUPAC[2-(3-methylbutanimidoyl)phenyl] benzoate
SMILES[H]/N=C(\CC(C)C)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-13(2)12-16(19)15-10-6-7-11-17(15)21-18(20)14-8-4-3-5-9-14/h3-11,13,19H,12H2,1-2H3/b19-16+
InChIKeyBGFDYFGYTXEFQQ-KNTRCKAVSA-N
MW281.36 g/mol
LogP4.32
Rot. Bonds5

About [2-(3-methylbutanimidoyl)phenyl] benzoate

[2-(3-methylbutanimidoyl)phenyl] benzoate (PubChem CID 146420931) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is [2-(3-methylbutanimidoyl)phenyl] benzoate.

Molecular Properties

Compound Name[2-(3-methylbutanimidoyl)phenyl] benzoate
PubChem CID146420931
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name[2-(3-methylbutanimidoyl)phenyl] benzoate
SMILES[H]/N=C(\CC(C)C)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-13(2)12-16(19)15-10-6-7-11-17(15)21-18(20)14-8-4-3-5-9-14/h3-11,13,19H,12H2,1-2H3/b19-16+
InChIKeyBGFDYFGYTXEFQQ-KNTRCKAVSA-N
XLogP4.32
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(benzenecarboximidoyl)phenyl] 2-methylpropanoate
CID 146420860
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate
CID 53245135
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046
(2-carbamoylphenyl) 4-phenylbenzoate
CID 139568532
[2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate
CID 57282242
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate
CID 2895243
(2-benzoyl-4-carbamimidoylphenyl) benzoate
CID 13106796
(2-benzoylphenyl) 2-methoxyacetate
CID 150870757
[2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate
CID 134106610
(2-benzoyloxy-3-butanoylphenyl) benzoate
CID 141250057

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutanimidoyl)phenyl] benzoate?
The IUPAC name of [2-(3-methylbutanimidoyl)phenyl] benzoate (CID 146420931) is [2-(3-methylbutanimidoyl)phenyl] benzoate.
What is the SMILES notation for [2-(3-methylbutanimidoyl)phenyl] benzoate?
The canonical SMILES for [2-(3-methylbutanimidoyl)phenyl] benzoate is [H]/N=C(\CC(C)C)c1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-(3-methylbutanimidoyl)phenyl] benzoate?
The InChIKey is BGFDYFGYTXEFQQ-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13(2)12-16(19)15-10-6-7-11-17(15)21-18(20)14-8-4-3-5-9-14/h3-11,13,19H,12H2,1-2H3/b19-16+.
What are the key properties of [2-(3-methylbutanimidoyl)phenyl] benzoate?
[2-(3-methylbutanimidoyl)phenyl] benzoate has a molecular weight of 281.36 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutanimidoyl)phenyl] benzoate is sourced from PubChem (CID 146420931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).