N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide

C23H26ClNO4 — CID 139528305

IUPACN-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide
SMILESC=CCOc1c(CC(C)C)cccc1CN(C(=O)CCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H26ClNO4/c1-4-10-27-23-17(11-16(2)3)6-5-7-18(23)14-25(22(26)13-24)19-8-9-20-21(12-19)29-15-28-20/h4-9,12,16H,1,10-11,13-15H2,2-3H3
InChIKeyNOAWFKJRWBBQTJ-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.95
Rot. Bonds9

About N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide (PubChem CID 139528305) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide
PubChem CID139528305
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide
SMILESC=CCOc1c(CC(C)C)cccc1CN(C(=O)CCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H26ClNO4/c1-4-10-27-23-17(11-16(2)3)6-5-7-18(23)14-25(22(26)13-24)19-8-9-20-21(12-19)29-15-28-20/h4-9,12,16H,1,10-11,13-15H2,2-3H3
InChIKeyNOAWFKJRWBBQTJ-UHFFFAOYSA-N
XLogP4.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide 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-yl)-2-chloro-N-[(4-propan-2-yl-2-prop-2-enoxyphenyl)methyl]acetamide
CID 153435176
N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]propanamide
CID 167100332
2-chloro-N-(2-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
CID 139520185
N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide
CID 139528318
2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
CID 153435179
2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772642
N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide
CID 167946058
3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid
CID 82320810
3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
CID 28795490
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one
CID 118186733
N-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 5260694

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide (CID 139528305) is N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide is C=CCOc1c(CC(C)C)cccc1CN(C(=O)CCl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide?
The InChIKey is NOAWFKJRWBBQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO4/c1-4-10-27-23-17(11-16(2)3)6-5-7-18(23)14-25(22(26)13-24)19-8-9-20-21(12-19)29-15-28-20/h4-9,12,16H,1,10-11,13-15H2,2-3H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide has a molecular weight of 415.92 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-chloro-N-[[3-(2-methylpropyl)-2-prop-2-enoxyphenyl]methyl]acetamide is sourced from PubChem (CID 139528305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).