2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide

C20H22FN3O4 — CID 176988423

IUPAC2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide
SMILESCC(C#N)C(N)=O.COc1ccc(F)cc1C(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C16H16FNO3.C4H6N2O/c1-21-15-7-6-13(17)8-14(15)16(20)18-9-11-2-4-12(10-19)5-3-11;1-3(2-5)4(6)7/h2-8,19H,9-10H2,1H3,(H,18,20);3H,1H3,(H2,6,7)
InChIKeyWPQAVIYRSTYZHR-UHFFFAOYSA-N
MW387.41 g/mol
LogP1.89
Rot. Bonds6

About 2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide

2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide (PubChem CID 176988423) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide
PubChem CID176988423
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide
SMILESCC(C#N)C(N)=O.COc1ccc(F)cc1C(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C16H16FNO3.C4H6N2O/c1-21-15-7-6-13(17)8-14(15)16(20)18-9-11-2-4-12(10-19)5-3-11;1-3(2-5)4(6)7/h2-8,19H,9-10H2,1H3,(H,18,20);3H,1H3,(H2,6,7)
InChIKeyWPQAVIYRSTYZHR-UHFFFAOYSA-N
XLogP1.89
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
5-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide
CID 107229452
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid
CID 20777373
6-chloro-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 164900727
5-fluoro-2-methoxy-N-[(3-methoxy-5-methylphenyl)methyl]benzamide
CID 167787930
5-fluoro-2-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 31069159
5-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31069458
N-(2-aminoethyl)-5-fluoro-2-methoxybenzamide
CID 119385341
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 58031797
3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide
CID 163288177

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of 2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide (CID 176988423) is 2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for 2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for 2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide is CC(C#N)C(N)=O.COc1ccc(F)cc1C(=O)NCc1ccc(CO)cc1.
What is the InChIKey of 2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide?
The InChIKey is WPQAVIYRSTYZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3.C4H6N2O/c1-21-15-7-6-13(17)8-14(15)16(20)18-9-11-2-4-12(10-19)5-3-11;1-3(2-5)4(6)7/h2-8,19H,9-10H2,1H3,(H,18,20);3H,1H3,(H2,6,7).
What are the key properties of 2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide?
2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide has a molecular weight of 387.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 176988423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).