N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide

C20H22Cl2N2O4 — CID 60507253

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide
SMILESCN(CCCOc1cccc(Cl)c1)CC(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C20H22Cl2N2O4/c1-24(6-3-7-26-15-5-2-4-14(21)10-15)13-20(25)23-17-12-19-18(11-16(17)22)27-8-9-28-19/h2,4-5,10-12H,3,6-9,13H2,1H3,(H,23,25)
InChIKeyGNURLMYVHPYGLW-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.10
Rot. Bonds8

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide (PubChem CID 60507253) has the molecular formula C20H22Cl2N2O4 and a molecular weight of 425.31 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide
PubChem CID60507253
Molecular FormulaC20H22Cl2N2O4
Molecular Weight425.31 g/mol
Exact Mass424.10
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide
SMILESCN(CCCOc1cccc(Cl)c1)CC(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C20H22Cl2N2O4/c1-24(6-3-7-26-15-5-2-4-14(21)10-15)13-20(25)23-17-12-19-18(11-16(17)22)27-8-9-28-19/h2,4-5,10-12H,3,6-9,13H2,1H3,(H,23,25)
InChIKeyGNURLMYVHPYGLW-UHFFFAOYSA-N
XLogP4.10
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 52679681
2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 41335427
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide
CID 24566255
2-[2-(3-chlorophenoxy)ethyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17448221
2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 60517240
2-[3-(3-chlorophenoxy)propyl-methylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 60507319
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,3-dimethylphenoxy)propanamide
CID 39821311
N-[2-(3-chlorophenoxy)ethyl]-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 110899228
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
N-(4-chlorophenyl)-2-[methyl(3-phenoxypropyl)amino]acetamide
CID 9040068
2-[3-(3-chlorophenoxy)propyl-methylamino]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 60507099
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 55467681

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide (CID 60507253) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide is CN(CCCOc1cccc(Cl)c1)CC(=O)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide?
The InChIKey is GNURLMYVHPYGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4/c1-24(6-3-7-26-15-5-2-4-14(21)10-15)13-20(25)23-17-12-19-18(11-16(17)22)27-8-9-28-19/h2,4-5,10-12H,3,6-9,13H2,1H3,(H,23,25).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide has a molecular weight of 425.31 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide is sourced from PubChem (CID 60507253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).