2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide

C13H15N3O2 — CID 134052820

IUPAC2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
SMILESCC(=O)NC(C)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C13H15N3O2/c1-9(15-10(2)17)13(18)16-12-5-3-11(4-6-12)7-8-14/h3-6,9H,7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyDZIVDVHDWDYMPJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.22
Rot. Bonds4

About 2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide

2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide (PubChem CID 134052820) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
PubChem CID134052820
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
SMILESCC(=O)NC(C)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C13H15N3O2/c1-9(15-10(2)17)13(18)16-12-5-3-11(4-6-12)7-8-14/h3-6,9H,7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyDZIVDVHDWDYMPJ-UHFFFAOYSA-N
XLogP1.22
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9260626
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
CID 94187740
(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9260813
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide
CID 79024375
N-[4-[(2-acetamidopropanoylamino)methyl]phenyl]-2-methylpropanamide
CID 42936966
2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide
CID 86919171
(3R)-3-acetamido-N-[4-(cyanomethyl)phenyl]-3-phenylpropanamide
CID 9259796
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
2-acetamido-N-(4-methylphenyl)propanamide;ethane;molecular hydrogen;propane
CID 177324466
N-[4-(cyanomethyl)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133261993

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide?
The IUPAC name of 2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide (CID 134052820) is 2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide.
What is the SMILES notation for 2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide?
The canonical SMILES for 2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide is CC(=O)NC(C)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide?
The InChIKey is DZIVDVHDWDYMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(15-10(2)17)13(18)16-12-5-3-11(4-6-12)7-8-14/h3-6,9H,7H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide?
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide has a molecular weight of 245.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide is sourced from PubChem (CID 134052820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).