N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide

C13H16N2O3 — CID 154724556

IUPACN-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide
SMILESN#Cc1ccc(CCCNC(=O)CC(O)O)cc1
InChIInChI=1S/C13H16N2O3/c14-9-11-5-3-10(4-6-11)2-1-7-15-12(16)8-13(17)18/h3-6,13,17-18H,1-2,7-8H2,(H,15,16)
InChIKeyWYFGXMNQWJDRJY-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.31
Rot. Bonds6

About N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide

N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide (PubChem CID 154724556) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide.

Molecular Properties

Compound NameN-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide
PubChem CID154724556
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide
SMILESN#Cc1ccc(CCCNC(=O)CC(O)O)cc1
InChIInChI=1S/C13H16N2O3/c14-9-11-5-3-10(4-6-11)2-1-7-15-12(16)8-13(17)18/h3-6,13,17-18H,1-2,7-8H2,(H,15,16)
InChIKeyWYFGXMNQWJDRJY-UHFFFAOYSA-N
XLogP0.31
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide?
The IUPAC name of N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide (CID 154724556) is N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide.
What is the SMILES notation for N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide?
The canonical SMILES for N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide is N#Cc1ccc(CCCNC(=O)CC(O)O)cc1.
What is the InChIKey of N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide?
The InChIKey is WYFGXMNQWJDRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-9-11-5-3-10(4-6-11)2-1-7-15-12(16)8-13(17)18/h3-6,13,17-18H,1-2,7-8H2,(H,15,16).
What are the key properties of N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide?
N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide has a molecular weight of 248.28 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide is sourced from PubChem (CID 154724556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).