3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide

C13H17N3O2 — CID 106112028

IUPAC3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide
SMILESCOC(CN)C(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O2/c1-16(13(17)12(8-15)18-2)9-11-5-3-10(7-14)4-6-11/h3-6,12H,8-9,15H2,1-2H3
InChIKeyCLVDACAQRYKOTF-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.49
Rot. Bonds5

About 3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide

3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide (PubChem CID 106112028) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide
PubChem CID106112028
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide
SMILESCOC(CN)C(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O2/c1-16(13(17)12(8-15)18-2)9-11-5-3-10(7-14)4-6-11/h3-6,12H,8-9,15H2,1-2H3
InChIKeyCLVDACAQRYKOTF-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide
CID 81082817
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylpropanamide
CID 106111912
3-amino-2-methoxy-N-methyl-N-(thiophen-3-ylmethyl)propanamide
CID 106111308
3-amino-N-[(4-cyanophenyl)methyl]-2-methoxypropanamide
CID 106111827
2-(4-cyanophenoxy)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155118
3-amino-N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylpropanamide
CID 106111202
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
2-acetamido-N-[(4-cyanophenyl)methyl]-N,3-dimethylbutanamide
CID 134054757
3-amino-2-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 106111942
(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid
CID 23519941
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
4-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-propylbutanamide
CID 103155115

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide?
The IUPAC name of 3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide (CID 106112028) is 3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide.
What is the SMILES notation for 3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide?
The canonical SMILES for 3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide is COC(CN)C(=O)N(C)Cc1ccc(C#N)cc1.
What is the InChIKey of 3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide?
The InChIKey is CLVDACAQRYKOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(13(17)12(8-15)18-2)9-11-5-3-10(7-14)4-6-11/h3-6,12H,8-9,15H2,1-2H3.
What are the key properties of 3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide?
3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide has a molecular weight of 247.30 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide is sourced from PubChem (CID 106112028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).