N-(4-isocyanatophenyl)-3-phenylpropanamide

C16H14N2O2 — CID 169352700

IUPACN-(4-isocyanatophenyl)-3-phenylpropanamide
SMILESO=C=Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C16H14N2O2/c19-12-17-14-7-9-15(10-8-14)18-16(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11H2,(H,18,20)
InChIKeyNDHXNPMAHOJEEQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.23
Rot. Bonds5

About N-(4-isocyanatophenyl)-3-phenylpropanamide

N-(4-isocyanatophenyl)-3-phenylpropanamide (PubChem CID 169352700) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(4-isocyanatophenyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4-isocyanatophenyl)-3-phenylpropanamide
PubChem CID169352700
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC NameN-(4-isocyanatophenyl)-3-phenylpropanamide
SMILESO=C=Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C16H14N2O2/c19-12-17-14-7-9-15(10-8-14)18-16(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11H2,(H,18,20)
InChIKeyNDHXNPMAHOJEEQ-UHFFFAOYSA-N
XLogP3.23
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 836055
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
N-[4-(2-chloroethyl)phenyl]-3-phenylpropanamide
CID 114299237
N-[4-[(2-anilinoacetyl)amino]phenyl]-3-phenylpropanamide
CID 54810342
N-[4-[[2-(methylamino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54820849
4-(3-phenylpropanoylamino)benzamide
CID 675903
3-bromo-N-[4-(2-phenylethyl)phenyl]propanamide
CID 71583388
3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 819687

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanatophenyl)-3-phenylpropanamide?
The IUPAC name of N-(4-isocyanatophenyl)-3-phenylpropanamide (CID 169352700) is N-(4-isocyanatophenyl)-3-phenylpropanamide.
What is the SMILES notation for N-(4-isocyanatophenyl)-3-phenylpropanamide?
The canonical SMILES for N-(4-isocyanatophenyl)-3-phenylpropanamide is O=C=Nc1ccc(NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of N-(4-isocyanatophenyl)-3-phenylpropanamide?
The InChIKey is NDHXNPMAHOJEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c19-12-17-14-7-9-15(10-8-14)18-16(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11H2,(H,18,20).
What are the key properties of N-(4-isocyanatophenyl)-3-phenylpropanamide?
N-(4-isocyanatophenyl)-3-phenylpropanamide has a molecular weight of 266.30 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanatophenyl)-3-phenylpropanamide is sourced from PubChem (CID 169352700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).