2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide

C21H24ClNO5 — CID 38012081

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
SMILESCOc1ccc(CCN(C)C(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1OC
InChIInChI=1S/C21H24ClNO5/c1-23(7-6-14-4-5-17(25-2)18(11-14)26-3)20(24)13-15-10-16(22)21-19(12-15)27-8-9-28-21/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyXNMBIACLBRIKEN-UHFFFAOYSA-N
MW405.88 g/mol
LogP3.37
Rot. Bonds7

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide (PubChem CID 38012081) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
PubChem CID38012081
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
SMILESCOc1ccc(CCN(C)C(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1OC
InChIInChI=1S/C21H24ClNO5/c1-23(7-6-14-4-5-17(25-2)18(11-14)26-3)20(24)13-15-10-16(22)21-19(12-15)27-8-9-28-21/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyXNMBIACLBRIKEN-UHFFFAOYSA-N
XLogP3.37
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide 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-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide
CID 31947654
2-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 110287977
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 31739725
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 55457019
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thiophen-2-ylacetamide
CID 42695652
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
CID 39861213
N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride
CID 119658902
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194050
4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide
CID 17443282
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111059347
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 18280392

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide (CID 38012081) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide is COc1ccc(CCN(C)C(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1OC.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The InChIKey is XNMBIACLBRIKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-23(7-6-14-4-5-17(25-2)18(11-14)26-3)20(24)13-15-10-16(22)21-19(12-15)27-8-9-28-21/h4-5,10-12H,6-9,13H2,1-3H3.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide has a molecular weight of 405.88 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 38012081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).