2-phenylpropanediamide

C9H10N2O2 — CID 2747536

IUPAC2-phenylpropanediamide
SMILESNC(=O)C(C(N)=O)c1ccccc1
InChIInChI=1S/C9H10N2O2/c10-8(12)7(9(11)13)6-4-2-1-3-5-6/h1-5,7H,(H2,10,12)(H2,11,13)
InChIKeyCPSUAFUQJBJMPO-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.26
Rot. Bonds3

About 2-phenylpropanediamide

2-phenylpropanediamide (PubChem CID 2747536) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-phenylpropanediamide.

Molecular Properties

Compound Name2-phenylpropanediamide
PubChem CID2747536
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name2-phenylpropanediamide
SMILESNC(=O)C(C(N)=O)c1ccccc1
InChIInChI=1S/C9H10N2O2/c10-8(12)7(9(11)13)6-4-2-1-3-5-6/h1-5,7H,(H2,10,12)(H2,11,13)
InChIKeyCPSUAFUQJBJMPO-UHFFFAOYSA-N
XLogP-0.26
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropanediamide?
The IUPAC name of 2-phenylpropanediamide (CID 2747536) is 2-phenylpropanediamide.
What is the SMILES notation for 2-phenylpropanediamide?
The canonical SMILES for 2-phenylpropanediamide is NC(=O)C(C(N)=O)c1ccccc1.
What is the InChIKey of 2-phenylpropanediamide?
The InChIKey is CPSUAFUQJBJMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c10-8(12)7(9(11)13)6-4-2-1-3-5-6/h1-5,7H,(H2,10,12)(H2,11,13).
What are the key properties of 2-phenylpropanediamide?
2-phenylpropanediamide has a molecular weight of 178.19 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropanediamide is sourced from PubChem (CID 2747536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).