N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide

C20H21ClN2O5 — CID 42927097

IUPACN-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide
SMILESCCN(CC(=O)Nc1cc2c(cc1Cl)OCO2)CC1COc2ccccc2O1
InChIInChI=1S/C20H21ClN2O5/c1-2-23(9-13-11-25-16-5-3-4-6-17(16)28-13)10-20(24)22-15-8-19-18(7-14(15)21)26-12-27-19/h3-8,13H,2,9-12H2,1H3,(H,22,24)
InChIKeyQLSTYQCVMOMCBL-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.17
Rot. Bonds6

About N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide

N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide (PubChem CID 42927097) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide
PubChem CID42927097
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC NameN-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide
SMILESCCN(CC(=O)Nc1cc2c(cc1Cl)OCO2)CC1COc2ccccc2O1
InChIInChI=1S/C20H21ClN2O5/c1-2-23(9-13-11-25-16-5-3-4-6-17(16)28-13)10-20(24)22-15-8-19-18(7-14(15)21)26-12-27-19/h3-8,13H,2,9-12H2,1H3,(H,22,24)
InChIKeyQLSTYQCVMOMCBL-UHFFFAOYSA-N
XLogP3.17
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-N-(2-methylphenyl)acetamide
CID 78787865
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide
CID 46562227
N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
CID 8853044
N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
CID 41089059
2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 55411266
N-(5-chloro-2-fluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562309
N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetyl]-methylamino]acetamide
CID 46562317
2-[cyclopropylmethyl(ethyl)amino]-N-(2,4,5-trichlorophenyl)acetamide
CID 86946248
2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 78787861
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)acetamide
CID 18103899
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide
CID 119683223

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide?
The IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide (CID 42927097) is N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide is CCN(CC(=O)Nc1cc2c(cc1Cl)OCO2)CC1COc2ccccc2O1.
What is the InChIKey of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide?
The InChIKey is QLSTYQCVMOMCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-2-23(9-13-11-25-16-5-3-4-6-17(16)28-13)10-20(24)22-15-8-19-18(7-14(15)21)26-12-27-19/h3-8,13H,2,9-12H2,1H3,(H,22,24).
What are the key properties of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide?
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide has a molecular weight of 404.85 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide is sourced from PubChem (CID 42927097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).