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

C13H17N3O2 — CID 81082817

IUPAC2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide
SMILESCOCC(N)C(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O2/c1-16(13(17)12(15)9-18-2)8-11-5-3-10(7-14)4-6-11/h3-6,12H,8-9,15H2,1-2H3
InChIKeyHUEJFPOXHHCIRD-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.49
Rot. Bonds5

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

2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide (PubChem CID 81082817) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide
PubChem CID81082817
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide
SMILESCOCC(N)C(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O2/c1-16(13(17)12(15)9-18-2)8-11-5-3-10(7-14)4-6-11/h3-6,12H,8-9,15H2,1-2H3
InChIKeyHUEJFPOXHHCIRD-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

3-amino-N-[(4-cyanophenyl)methyl]-2-methoxy-N-methylpropanamide
CID 106112028
2-amino-3-methoxy-N-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 81080970
2-amino-N-[(3,4-dichlorophenyl)methyl]-3-methoxy-N-methylpropanamide;hydrochloride
CID 120983504
2-amino-N-[(3-cyanophenyl)methyl]-5-methoxy-N-methylpentanamide
CID 81083572
2-(4-cyanophenoxy)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155118
2-acetamido-N-[(4-cyanophenyl)methyl]-N,3-dimethylbutanamide
CID 134054757
(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid
CID 23519941
2-amino-N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylpropanamide
CID 81089179
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methoxypropanamide
CID 81083579
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
2-amino-3-methoxy-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 81081754
2-amino-N-[(2-fluorophenyl)methyl]-3-methoxy-N-methylpropanamide;hydrochloride
CID 120983321

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide?
The IUPAC name of 2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide (CID 81082817) is 2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide?
The canonical SMILES for 2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide is COCC(N)C(=O)N(C)Cc1ccc(C#N)cc1.
What is the InChIKey of 2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide?
The InChIKey is HUEJFPOXHHCIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(13(17)12(15)9-18-2)8-11-5-3-10(7-14)4-6-11/h3-6,12H,8-9,15H2,1-2H3.
What are the key properties of 2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide?
2-amino-N-[(4-cyanophenyl)methyl]-3-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 2-amino-N-[(4-cyanophenyl)methyl]-3-methoxy-N-methylpropanamide is sourced from PubChem (CID 81082817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).