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

C16H24N4O — CID 82989899

IUPAC3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(N(CCC#N)CC(C)C)c(N)c1
InChIInChI=1S/C16H24N4O/c1-4-19-16(21)13-6-7-15(14(18)10-13)20(9-5-8-17)11-12(2)3/h6-7,10,12H,4-5,9,11,18H2,1-3H3,(H,19,21)
InChIKeyUTDIBKZGJUPYJS-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.39
Rot. Bonds7

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

3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide (PubChem CID 82989899) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide
PubChem CID82989899
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(N(CCC#N)CC(C)C)c(N)c1
InChIInChI=1S/C16H24N4O/c1-4-19-16(21)13-6-7-15(14(18)10-13)20(9-5-8-17)11-12(2)3/h6-7,10,12H,4-5,9,11,18H2,1-3H3,(H,19,21)
InChIKeyUTDIBKZGJUPYJS-UHFFFAOYSA-N
XLogP2.39
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.39
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-cyanoethyl(methyl)amino]-N-ethylbenzamide
CID 55190898
3-amino-N-ethyl-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzamide
CID 82999998
4-amino-N-ethyl-3-[methyl(2-methylpropyl)amino]benzamide
CID 63360740
3-amino-N-ethyl-4-[methyl(3-methylbutan-2-yl)amino]benzamide
CID 82999983
3-amino-4-[cyclopropylmethyl(ethyl)amino]-N-ethylbenzamide
CID 82999772
4-amino-N-ethyl-3-[methyl(3-methylbutyl)amino]benzamide
CID 55190535
3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]-N-ethylbenzamide
CID 83000269
3-amino-N-ethyl-4-[methoxy(methyl)amino]benzamide
CID 82999693
3-amino-4-[3-(dimethylamino)propyl-methylamino]-N-ethylbenzamide
CID 83000346
3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide
CID 82990189
3-amino-N-ethyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzamide
CID 82999560
4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methylpropyl)benzamide
CID 107074624

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide?
The IUPAC name of 3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide (CID 82989899) is 3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide.
What is the SMILES notation for 3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide?
The canonical SMILES for 3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide is CCNC(=O)c1ccc(N(CCC#N)CC(C)C)c(N)c1.
What is the InChIKey of 3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide?
The InChIKey is UTDIBKZGJUPYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-4-19-16(21)13-6-7-15(14(18)10-13)20(9-5-8-17)11-12(2)3/h6-7,10,12H,4-5,9,11,18H2,1-3H3,(H,19,21).
What are the key properties of 3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide?
3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide has a molecular weight of 288.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-N-ethylbenzamide is sourced from PubChem (CID 82989899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).