3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide

C19H17NO4 — CID 122144634

IUPAC3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide
SMILESCOCc1cccc(CNC(=O)C#Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H17NO4/c1-22-12-16-4-2-3-15(9-16)11-20-19(21)8-6-14-5-7-17-18(10-14)24-13-23-17/h2-5,7,9-10H,11-13H2,1H3,(H,20,21)
InChIKeySLJUXXGMRJHXPS-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.23
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide

3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide (PubChem CID 122144634) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide
PubChem CID122144634
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide
SMILESCOCc1cccc(CNC(=O)C#Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H17NO4/c1-22-12-16-4-2-3-15(9-16)11-20-19(21)8-6-14-5-7-17-18(10-14)24-13-23-17/h2-5,7,9-10H,11-13H2,1H3,(H,20,21)
InChIKeySLJUXXGMRJHXPS-UHFFFAOYSA-N
XLogP2.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide 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

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-yl)prop-2-ynoylamino]benzamide
CID 71849757
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064634
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
CID 119049625
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl-methylamino]propanamide
CID 51168236
2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 107904710
trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate
CID 99816213
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065065
3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide
CID 100660563
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111844240
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide (CID 122144634) is 3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide is COCc1cccc(CNC(=O)C#Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide?
The InChIKey is SLJUXXGMRJHXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-22-12-16-4-2-3-15(9-16)11-20-19(21)8-6-14-5-7-17-18(10-14)24-13-23-17/h2-5,7,9-10H,11-13H2,1H3,(H,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide?
3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide has a molecular weight of 323.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide is sourced from PubChem (CID 122144634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).