2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide

C19H21N3O — CID 94806407

IUPAC2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccccc2CC#N)cc1
InChIInChI=1S/C19H21N3O/c1-3-22(4-2)17-11-9-16(10-12-17)21-19(23)18-8-6-5-7-15(18)13-14-20/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyOOHSEXQGNKJJJX-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.85
Rot. Bonds6

About 2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide

2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide (PubChem CID 94806407) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide.

Molecular Properties

Compound Name2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide
PubChem CID94806407
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccccc2CC#N)cc1
InChIInChI=1S/C19H21N3O/c1-3-22(4-2)17-11-9-16(10-12-17)21-19(23)18-8-6-5-7-15(18)13-14-20/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyOOHSEXQGNKJJJX-UHFFFAOYSA-N
XLogP3.85
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943
2-(cyanomethyl)-N-(3-fluorophenyl)benzamide
CID 82179597
N-[4-(diethylamino)phenyl]-2-iodo-3-methylbenzamide
CID 55685027
3-amino-N-[4-(diethylamino)phenyl]-2-methylbenzamide
CID 28723308
2-(4-chlorobenzoyl)-N-[4-(diethylamino)phenyl]benzamide
CID 11841270
2-ethyl-N-(4-methylphenyl)benzamide
CID 20613365
4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 2995098
N-[4-(diethylamino)phenyl]-2-hexoxybenzamide
CID 4941952
2-[4-(diethylamino)anilino]benzoic acid
CID 63539200
2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
CID 30898786
2-N,6-N-bis[4-(diethylamino)phenyl]pyridine-2,6-dicarboxamide
CID 1019302

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide?
The IUPAC name of 2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide (CID 94806407) is 2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide.
What is the SMILES notation for 2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide?
The canonical SMILES for 2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide is CCN(CC)c1ccc(NC(=O)c2ccccc2CC#N)cc1.
What is the InChIKey of 2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide?
The InChIKey is OOHSEXQGNKJJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-3-22(4-2)17-11-9-16(10-12-17)21-19(23)18-8-6-5-7-15(18)13-14-20/h5-12H,3-4,13H2,1-2H3,(H,21,23).
What are the key properties of 2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide?
2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide has a molecular weight of 307.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide is sourced from PubChem (CID 94806407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).