[benzyl(3-methylpent-4-enoyl)amino] benzoate

C20H21NO3 — CID 86204767

IUPAC[benzyl(3-methylpent-4-enoyl)amino] benzoate
SMILESC=CC(C)CC(=O)N(Cc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C20H21NO3/c1-3-16(2)14-19(22)21(15-17-10-6-4-7-11-17)24-20(23)18-12-8-5-9-13-18/h3-13,16H,1,14-15H2,2H3
InChIKeyZAMZLXSXESHMGT-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.00
Rot. Bonds6

About [benzyl(3-methylpent-4-enoyl)amino] benzoate

[benzyl(3-methylpent-4-enoyl)amino] benzoate (PubChem CID 86204767) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [benzyl(3-methylpent-4-enoyl)amino] benzoate.

Molecular Properties

Compound Name[benzyl(3-methylpent-4-enoyl)amino] benzoate
PubChem CID86204767
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[benzyl(3-methylpent-4-enoyl)amino] benzoate
SMILESC=CC(C)CC(=O)N(Cc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C20H21NO3/c1-3-16(2)14-19(22)21(15-17-10-6-4-7-11-17)24-20(23)18-12-8-5-9-13-18/h3-13,16H,1,14-15H2,2H3
InChIKeyZAMZLXSXESHMGT-UHFFFAOYSA-N
XLogP4.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [benzyl(3-methylpent-4-enoyl)amino] benzoate?
The IUPAC name of [benzyl(3-methylpent-4-enoyl)amino] benzoate (CID 86204767) is [benzyl(3-methylpent-4-enoyl)amino] benzoate.
What is the SMILES notation for [benzyl(3-methylpent-4-enoyl)amino] benzoate?
The canonical SMILES for [benzyl(3-methylpent-4-enoyl)amino] benzoate is C=CC(C)CC(=O)N(Cc1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [benzyl(3-methylpent-4-enoyl)amino] benzoate?
The InChIKey is ZAMZLXSXESHMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-16(2)14-19(22)21(15-17-10-6-4-7-11-17)24-20(23)18-12-8-5-9-13-18/h3-13,16H,1,14-15H2,2H3.
What are the key properties of [benzyl(3-methylpent-4-enoyl)amino] benzoate?
[benzyl(3-methylpent-4-enoyl)amino] benzoate has a molecular weight of 323.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(3-methylpent-4-enoyl)amino] benzoate is sourced from PubChem (CID 86204767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).