N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide

C20H15N5O — CID 168607076

IUPACN-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide
SMILESCC(NC(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1)c1ccccc1
InChIInChI=1S/C20H15N5O/c1-14(15-5-3-2-4-6-15)24-20(26)16-7-9-18(10-8-16)25-19(13-23)17(11-21)12-22/h2-10,14,25H,1H3,(H,24,26)
InChIKeyHTJIHRPZRVEEHV-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.41
Rot. Bonds5

About N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide

N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide (PubChem CID 168607076) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide
PubChem CID168607076
Molecular FormulaC20H15N5O
Molecular Weight341.37 g/mol
Exact Mass341.13
IUPAC NameN-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide
SMILESCC(NC(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1)c1ccccc1
InChIInChI=1S/C20H15N5O/c1-14(15-5-3-2-4-6-15)24-20(26)16-7-9-18(10-8-16)25-19(13-23)17(11-21)12-22/h2-10,14,25H,1H3,(H,24,26)
InChIKeyHTJIHRPZRVEEHV-UHFFFAOYSA-N
XLogP3.41
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-(1-phenylethyl)benzamide
CID 2841785
4-benzamido-N-(1-phenylethyl)benzamide
CID 17153199
4-[2-(dicyanomethylidene)hydrazinyl]-N-(1-phenylethyl)benzamide
CID 169338311
N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168610772
ethyl N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 9033040
4-hydrazinyl-N-(1-phenylethyl)benzamide
CID 62248478
2-hydroxy-N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]benzamide
CID 42578583
N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
CID 168608712
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
N-[(1S)-1-phenylethyl]-4-[(E)-3-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]but-2-en-2-yl]benzamide
CID 118604265
4-[[2-(4-chlorophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43887548
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide?
The IUPAC name of N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide (CID 168607076) is N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide.
What is the SMILES notation for N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide?
The canonical SMILES for N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide is CC(NC(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide?
The InChIKey is HTJIHRPZRVEEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O/c1-14(15-5-3-2-4-6-15)24-20(26)16-7-9-18(10-8-16)25-19(13-23)17(11-21)12-22/h2-10,14,25H,1H3,(H,24,26).
What are the key properties of N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide?
N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide has a molecular weight of 341.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide is sourced from PubChem (CID 168607076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).