N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide

C26H24N4O3 — CID 171821949

IUPACN-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide
SMILESCC(NC(=O)c1ccccc1CNC(=O)C(=O)NC/C=C/C#N)c1cccc2ccccc12
InChIInChI=1S/C26H24N4O3/c1-18(21-14-8-11-19-9-2-4-12-22(19)21)30-24(31)23-13-5-3-10-20(23)17-29-26(33)25(32)28-16-7-6-15-27/h2-14,18H,16-17H2,1H3,(H,28,32)(H,29,33)(H,30,31)/b7-6+
InChIKeyOOZDJZMJUZBRDM-VOTSOKGWSA-N
MW440.50 g/mol
LogP3.14
Rot. Bonds7

About N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide

N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide (PubChem CID 171821949) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide.

Molecular Properties

Compound NameN-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide
PubChem CID171821949
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC NameN-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide
SMILESCC(NC(=O)c1ccccc1CNC(=O)C(=O)NC/C=C/C#N)c1cccc2ccccc12
InChIInChI=1S/C26H24N4O3/c1-18(21-14-8-11-19-9-2-4-12-22(19)21)30-24(31)23-13-5-3-10-20(23)17-29-26(33)25(32)28-16-7-6-15-27/h2-14,18H,16-17H2,1H3,(H,28,32)(H,29,33)(H,30,31)/b7-6+
InChIKeyOOZDJZMJUZBRDM-VOTSOKGWSA-N
XLogP3.14
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide
CID 171822344
2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide
CID 171821660
N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
CID 174364413
N-[(E)-5-(dimethylamino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
CID 174364412
2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 171822397
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
2-amino-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 131858457
N-[(1R)-1-naphthalen-1-ylethyl]-2-[3-oxo-3-(2-prop-2-enoylhydrazinyl)propyl]benzamide
CID 170337643
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide?
The IUPAC name of N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide (CID 171821949) is N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide.
What is the SMILES notation for N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide?
The canonical SMILES for N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide is CC(NC(=O)c1ccccc1CNC(=O)C(=O)NC/C=C/C#N)c1cccc2ccccc12.
What is the InChIKey of N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide?
The InChIKey is OOZDJZMJUZBRDM-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-18(21-14-8-11-19-9-2-4-12-22(19)21)30-24(31)23-13-5-3-10-20(23)17-29-26(33)25(32)28-16-7-6-15-27/h2-14,18H,16-17H2,1H3,(H,28,32)(H,29,33)(H,30,31)/b7-6+.
What are the key properties of N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide?
N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide has a molecular weight of 440.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide is sourced from PubChem (CID 171821949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).