2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide

C13H17N3O2 — CID 113305145

IUPAC2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide
SMILESCCN(CCC#N)C(=O)c1ccc(OC)cc1N
InChIInChI=1S/C13H17N3O2/c1-3-16(8-4-7-14)13(17)11-6-5-10(18-2)9-12(11)15/h5-6,9H,3-4,8,15H2,1-2H3
InChIKeyADJNXNDSDNZBBF-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.65
Rot. Bonds5

About 2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide

2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide (PubChem CID 113305145) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide.

Molecular Properties

Compound Name2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide
PubChem CID113305145
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide
SMILESCCN(CCC#N)C(=O)c1ccc(OC)cc1N
InChIInChI=1S/C13H17N3O2/c1-3-16(8-4-7-14)13(17)11-6-5-10(18-2)9-12(11)15/h5-6,9H,3-4,8,15H2,1-2H3
InChIKeyADJNXNDSDNZBBF-UHFFFAOYSA-N
XLogP1.65
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-N-ethyl-2-methoxy-5-methylbenzamide
CID 62503533
2-amino-N-(2-cyanoethyl)-5-methoxy-N-methylbenzamide
CID 54878508
5-amino-N-(2-cyanoethyl)-N-ethyl-2,4-dimethylbenzamide
CID 102705262
N-(2-aminoethyl)-N-ethyl-2-hydroxy-4-methoxybenzamide
CID 61351225
3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide
CID 113366975
N-(2-cyanoethyl)-2-hydroxy-5-methoxy-N-(2-methylpropyl)benzamide
CID 60715659
N,N-bis(2-cyanoethyl)-3-methoxybenzamide
CID 4626859
2-amino-4-methoxy-N-methyl-N-pentylbenzamide
CID 113305128
2-amino-N-ethyl-4-methoxy-N-phenylbenzamide
CID 115412453
N-(2-cyanoethyl)-N-ethyl-2-methoxypyridine-3-carboxamide
CID 62875482
2-amino-N-(2-cyanoethyl)-N-ethylpyridine-3-carboxamide
CID 62161601
N-(2-cyanoethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63047743

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide?
The IUPAC name of 2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide (CID 113305145) is 2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide.
What is the SMILES notation for 2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide?
The canonical SMILES for 2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide is CCN(CCC#N)C(=O)c1ccc(OC)cc1N.
What is the InChIKey of 2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide?
The InChIKey is ADJNXNDSDNZBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-16(8-4-7-14)13(17)11-6-5-10(18-2)9-12(11)15/h5-6,9H,3-4,8,15H2,1-2H3.
What are the key properties of 2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide?
2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide has a molecular weight of 247.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide is sourced from PubChem (CID 113305145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).