4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide

C13H18N4O — CID 55190898

IUPAC4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(N)c(N(C)CCC#N)c1
InChIInChI=1S/C13H18N4O/c1-3-16-13(18)10-5-6-11(15)12(9-10)17(2)8-4-7-14/h5-6,9H,3-4,8,15H2,1-2H3,(H,16,18)
InChIKeyFTOROKSBDSHPDA-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.37
Rot. Bonds5

About 4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide

4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide (PubChem CID 55190898) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide.

Molecular Properties

Compound Name4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide
PubChem CID55190898
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(N)c(N(C)CCC#N)c1
InChIInChI=1S/C13H18N4O/c1-3-16-13(18)10-5-6-11(15)12(9-10)17(2)8-4-7-14/h5-6,9H,3-4,8,15H2,1-2H3,(H,16,18)
InChIKeyFTOROKSBDSHPDA-UHFFFAOYSA-N
XLogP1.37
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[2-(dimethylamino)ethyl-methylamino]-N-ethylbenzamide
CID 55225782
4-amino-N-ethyl-3-[methyl(3-methylbutyl)amino]benzamide
CID 55190535
2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid
CID 55188575
4-amino-N-ethyl-3-[methyl(2-methylpropyl)amino]benzamide
CID 63360740
3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide
CID 82989899
3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide
CID 82990189
4-amino-3-[butyl(ethyl)amino]-N-ethylbenzamide
CID 55190897
3-amino-4-[3-(dimethylamino)propyl-methylamino]-N-ethylbenzamide
CID 83000346
4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide
CID 63356818
3-amino-N-ethyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzamide
CID 82999560
4-amino-N-ethyl-3-[3-hydroxypropyl(propan-2-yl)amino]benzamide
CID 63360980
4-amino-N-ethyl-3-(3-fluoro-N-methylanilino)benzamide
CID 63358936

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide?
The IUPAC name of 4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide (CID 55190898) is 4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide.
What is the SMILES notation for 4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide?
The canonical SMILES for 4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide is CCNC(=O)c1ccc(N)c(N(C)CCC#N)c1.
What is the InChIKey of 4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide?
The InChIKey is FTOROKSBDSHPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-16-13(18)10-5-6-11(15)12(9-10)17(2)8-4-7-14/h5-6,9H,3-4,8,15H2,1-2H3,(H,16,18).
What are the key properties of 4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide?
4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide has a molecular weight of 246.31 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide is sourced from PubChem (CID 55190898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).