N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide

C13H17NO2 — CID 112725954

IUPACN-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide
SMILESCC=CC(=O)NCc1ccccc1COC
InChIInChI=1S/C13H17NO2/c1-3-6-13(15)14-9-11-7-4-5-8-12(11)10-16-2/h3-8H,9-10H2,1-2H3,(H,14,15)
InChIKeyDDYWPXUIGGVDKN-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.03
Rot. Bonds5

About N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide

N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide (PubChem CID 112725954) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide
PubChem CID112725954
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide
SMILESCC=CC(=O)NCc1ccccc1COC
InChIInChI=1S/C13H17NO2/c1-3-6-13(15)14-9-11-7-4-5-8-12(11)10-16-2/h3-8H,9-10H2,1-2H3,(H,14,15)
InChIKeyDDYWPXUIGGVDKN-UHFFFAOYSA-N
XLogP2.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid
CID 81318038
2-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 60737939
2-amino-4-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]butanamide
CID 62473216
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 110924335
N-[[2-(methoxymethyl)phenyl]methyl]-2-(methylamino)propanamide
CID 55096555
2-hydroxyethyl N-[[2-(methoxymethyl)phenyl]methyl]carbamate
CID 79346129
1-[[2-(methoxymethyl)phenyl]methyl]-3-[(2S)-pentan-2-yl]urea
CID 33387256
7-amino-N-[[2-(methoxymethyl)phenyl]methyl]heptanamide
CID 60924992
4-iodo-N-[[2-(methoxymethyl)phenyl]methyl]benzamide
CID 32602161
2-(4-fluorophenyl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 33065353
2-amino-N-[[2-(methoxymethyl)phenyl]methyl]-2-phenylacetamide
CID 60924991
2-(aminomethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-3-methylbutanamide
CID 65229949

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide?
The IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide (CID 112725954) is N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide.
What is the SMILES notation for N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide?
The canonical SMILES for N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide is CC=CC(=O)NCc1ccccc1COC.
What is the InChIKey of N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide?
The InChIKey is DDYWPXUIGGVDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-6-13(15)14-9-11-7-4-5-8-12(11)10-16-2/h3-8H,9-10H2,1-2H3,(H,14,15).
What are the key properties of N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide?
N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide has a molecular weight of 219.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide is sourced from PubChem (CID 112725954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).