(2-phenylethylcarbamoylamino) benzoate

C16H16N2O3 — CID 162419255

IUPAC(2-phenylethylcarbamoylamino) benzoate
SMILESO=C(NCCc1ccccc1)NOC(=O)c1ccccc1
InChIInChI=1S/C16H16N2O3/c19-15(14-9-5-2-6-10-14)21-18-16(20)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,17,18,20)
InChIKeyZKZWOBGQGNOUKO-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.30
Rot. Bonds4

About (2-phenylethylcarbamoylamino) benzoate

(2-phenylethylcarbamoylamino) benzoate (PubChem CID 162419255) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (2-phenylethylcarbamoylamino) benzoate.

Molecular Properties

Compound Name(2-phenylethylcarbamoylamino) benzoate
PubChem CID162419255
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(2-phenylethylcarbamoylamino) benzoate
SMILESO=C(NCCc1ccccc1)NOC(=O)c1ccccc1
InChIInChI=1S/C16H16N2O3/c19-15(14-9-5-2-6-10-14)21-18-16(20)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,17,18,20)
InChIKeyZKZWOBGQGNOUKO-UHFFFAOYSA-N
XLogP2.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phenylethylcarbamoylamino) benzoate?
The IUPAC name of (2-phenylethylcarbamoylamino) benzoate (CID 162419255) is (2-phenylethylcarbamoylamino) benzoate.
What is the SMILES notation for (2-phenylethylcarbamoylamino) benzoate?
The canonical SMILES for (2-phenylethylcarbamoylamino) benzoate is O=C(NCCc1ccccc1)NOC(=O)c1ccccc1.
What is the InChIKey of (2-phenylethylcarbamoylamino) benzoate?
The InChIKey is ZKZWOBGQGNOUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-15(14-9-5-2-6-10-14)21-18-16(20)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,17,18,20).
What are the key properties of (2-phenylethylcarbamoylamino) benzoate?
(2-phenylethylcarbamoylamino) benzoate has a molecular weight of 284.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylethylcarbamoylamino) benzoate is sourced from PubChem (CID 162419255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).