4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide

C25H24N4O3 — CID 87927939

IUPAC4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
SMILESCCN(C#N)C(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C25H24N4O3/c1-3-29(16-26)25(32)23(15-18-8-9-19-6-4-5-7-21(19)14-18)28-24(31)20-10-12-22(13-11-20)27-17(2)30/h4-14,23H,3,15H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyDKOFSVZDTDXOJL-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.47
Rot. Bonds7

About 4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide

4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide (PubChem CID 87927939) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
PubChem CID87927939
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
SMILESCCN(C#N)C(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C25H24N4O3/c1-3-29(16-26)25(32)23(15-18-8-9-19-6-4-5-7-21(19)14-18)28-24(31)20-10-12-22(13-11-20)27-17(2)30/h4-14,23H,3,15H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyDKOFSVZDTDXOJL-UHFFFAOYSA-N
XLogP3.47
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 87927250
N-cyano-N-ethyl-3-naphthalen-2-yl-2-[(2-phenylcyclopropyl)carbamoylamino]propanamide
CID 87927831
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 87927796
N-cyano-N-ethyl-2-[(4-methoxyphenyl)sulfonylamino]-3-naphthalen-2-ylpropanamide
CID 87927472
2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide
CID 87927918
N-cyano-N-ethyl-2-[3-(1H-indol-3-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
CID 87927086
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
CID 87926831
methyl (2R)-2-[(4-benzoylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanoate
CID 149490898
4-amino-N-[1-[N-(hydroxycarbamoyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 91129100
but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 87927230
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
CID 87926871

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide (CID 87927939) is 4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide is CCN(C#N)C(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of 4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide?
The InChIKey is DKOFSVZDTDXOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-3-29(16-26)25(32)23(15-18-8-9-19-6-4-5-7-21(19)14-18)28-24(31)20-10-12-22(13-11-20)27-17(2)30/h4-14,23H,3,15H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide?
4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide has a molecular weight of 428.49 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 87927939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).