N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide

C13H16N2O3 — CID 22185292

IUPACN'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide
SMILESC=C(CC(=O)NCc1ccc(OC)cc1)C(N)=O
InChIInChI=1S/C13H16N2O3/c1-9(13(14)17)7-12(16)15-8-10-3-5-11(18-2)6-4-10/h3-6H,1,7-8H2,2H3,(H2,14,17)(H,15,16)
InChIKeyVZPXSUXATWBQPD-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.74
Rot. Bonds6

About N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide

N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide (PubChem CID 22185292) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide.

Molecular Properties

Compound NameN'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide
PubChem CID22185292
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide
SMILESC=C(CC(=O)NCc1ccc(OC)cc1)C(N)=O
InChIInChI=1S/C13H16N2O3/c1-9(13(14)17)7-12(16)15-8-10-3-5-11(18-2)6-4-10/h3-6H,1,7-8H2,2H3,(H2,14,17)(H,15,16)
InChIKeyVZPXSUXATWBQPD-UHFFFAOYSA-N
XLogP0.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-methoxyphenyl)methyl]oxamide
CID 2243752
N-[(4-methoxyphenyl)methyl]-2-sulfanylacetamide
CID 58957123
2-methoxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 885776
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
N-[(4-methoxyphenyl)methyl]-N'-propan-2-ylpropanediamide
CID 108940806
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 3434751
N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 877839
N-[(4-methoxyphenyl)methyl]-4-oxopentanamide
CID 60636923
2-amino-N-[(4-methoxyphenyl)methyl]-2-sulfanylideneacetamide
CID 89181014
N'-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]propanediamide
CID 108947082
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide?
The IUPAC name of N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide (CID 22185292) is N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide.
What is the SMILES notation for N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide?
The canonical SMILES for N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide is C=C(CC(=O)NCc1ccc(OC)cc1)C(N)=O.
What is the InChIKey of N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide?
The InChIKey is VZPXSUXATWBQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(13(14)17)7-12(16)15-8-10-3-5-11(18-2)6-4-10/h3-6H,1,7-8H2,2H3,(H2,14,17)(H,15,16).
What are the key properties of N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide?
N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide has a molecular weight of 248.28 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxyphenyl)methyl]-2-methylidenebutanediamide is sourced from PubChem (CID 22185292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).