4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide

C20H21ClN2O4 — CID 17443282

IUPAC4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C20H21ClN2O4/c1-22-20(25)15-5-3-13(4-6-15)12-23(2)18(24)11-14-9-16(21)19-17(10-14)26-7-8-27-19/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,25)
InChIKeySAQBZHHUSOZEBX-UHFFFAOYSA-N
MW388.85 g/mol
LogP2.67
Rot. Bonds5

About 4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide

4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 17443282) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID17443282
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C20H21ClN2O4/c1-22-20(25)15-5-3-13(4-6-15)12-23(2)18(24)11-14-9-16(21)19-17(10-14)26-7-8-27-19/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,25)
InChIKeySAQBZHHUSOZEBX-UHFFFAOYSA-N
XLogP2.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8967446
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
CID 39861213
7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 8967170
4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(methyl)amino]methyl]-N-methylbenzamide
CID 27538033
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 38012081
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide
CID 31947654
N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide
CID 55549416
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride
CID 119658902
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(prop-2-enyl)acetamide
CID 134031517

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide (CID 17443282) is 4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of 4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is SAQBZHHUSOZEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-22-20(25)15-5-3-13(4-6-15)12-23(2)18(24)11-14-9-16(21)19-17(10-14)26-7-8-27-19/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,25).
What are the key properties of 4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 388.85 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 17443282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).