N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide

C16H16N2O2 — CID 110483777

IUPACN-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide
SMILESNc1ccc(CNC(=O)CC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16N2O2/c17-14-8-6-12(7-9-14)11-18-16(20)10-15(19)13-4-2-1-3-5-13/h1-9H,10-11,17H2,(H,18,20)
InChIKeyLBJOETGAHLWHFA-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.16
Rot. Bonds5

About N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide

N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide (PubChem CID 110483777) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide
PubChem CID110483777
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC NameN-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide
SMILESNc1ccc(CNC(=O)CC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16N2O2/c17-14-8-6-12(7-9-14)11-18-16(20)10-15(19)13-4-2-1-3-5-13/h1-9H,10-11,17H2,(H,18,20)
InChIKeyLBJOETGAHLWHFA-UHFFFAOYSA-N
XLogP2.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid
CID 110480209
N-[(4-cyanophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 110473207
N-[(4-aminophenyl)methyl]-2-chloroacetamide
CID 21219637
2-[(4-aminophenyl)methoxy]-N-benzylacetamide
CID 28973831
3-oxo-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 102234842
2-[(4-aminophenyl)methylsulfonyl]-N-benzylacetamide
CID 94804309
N-[(2-chlorophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 619799
4-[[(5-oxo-5-phenylpentanoyl)amino]methyl]benzoic acid
CID 108796178
N-(3-aminopropyl)-3-oxo-3-phenylpropanamide
CID 110463344
N-[(4-aminophenyl)methyl]-3,3-dimethylbutanamide
CID 60893152
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide (CID 110483777) is N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide is Nc1ccc(CNC(=O)CC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide?
The InChIKey is LBJOETGAHLWHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-14-8-6-12(7-9-14)11-18-16(20)10-15(19)13-4-2-1-3-5-13/h1-9H,10-11,17H2,(H,18,20).
What are the key properties of N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide?
N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide has a molecular weight of 268.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-3-oxo-3-phenylpropanamide is sourced from PubChem (CID 110483777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).