2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide

C13H17N3O2 — CID 106787110

IUPAC2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide
SMILESCCNC(=O)CNCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H17N3O2/c1-3-16-13(17)9-15-8-10-4-5-11(7-14)12(6-10)18-2/h4-6,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyUIDUBEJLYVSHNU-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.79
Rot. Bonds6

About 2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide

2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide (PubChem CID 106787110) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide
PubChem CID106787110
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide
SMILESCCNC(=O)CNCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H17N3O2/c1-3-16-13(17)9-15-8-10-4-5-11(7-14)12(6-10)18-2/h4-6,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyUIDUBEJLYVSHNU-UHFFFAOYSA-N
XLogP0.79
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyano-4-methoxyphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115651742
2-[(4-ethoxy-3-methoxyphenyl)methylamino]-N-ethylacetamide
CID 43398915
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylpropanamide
CID 106787249
N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
CID 146090909
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
2-[(3,4-dimethylphenyl)methylamino]-N-ethylacetamide
CID 43221669
ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
CID 106787556
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 106792554
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile
CID 115653368

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide?
The IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide (CID 106787110) is 2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide is CCNC(=O)CNCc1ccc(C#N)c(OC)c1.
What is the InChIKey of 2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide?
The InChIKey is UIDUBEJLYVSHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-16-13(17)9-15-8-10-4-5-11(7-14)12(6-10)18-2/h4-6,15H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide?
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide has a molecular weight of 247.30 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide is sourced from PubChem (CID 106787110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).