2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

C26H34N2O5 — CID 16608752

IUPAC2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
SMILESCCOc1ccc(CN(CC)CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1OC
InChIInChI=1S/C26H34N2O5/c1-4-28(17-19-9-11-21(31-5-2)23(15-19)30-3)18-25(29)27-20-10-12-22-24(16-20)33-26(32-22)13-7-6-8-14-26/h9-12,15-16H,4-8,13-14,17-18H2,1-3H3,(H,27,29)
InChIKeyQDVIMQYSOSCHMW-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.99
Rot. Bonds9

About 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (PubChem CID 16608752) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
PubChem CID16608752
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
SMILESCCOc1ccc(CN(CC)CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1OC
InChIInChI=1S/C26H34N2O5/c1-4-28(17-19-9-11-21(31-5-2)23(15-19)30-3)18-25(29)27-20-10-12-22-24(16-20)33-26(32-22)13-7-6-8-14-26/h9-12,15-16H,4-8,13-14,17-18H2,1-3H3,(H,27,29)
InChIKeyQDVIMQYSOSCHMW-UHFFFAOYSA-N
XLogP4.99
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 16620402
2-(2-methoxy-4-methylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 55453591
ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate
CID 16608706
N-cyclopropyl-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 31691063
2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112796430
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18229693
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 18151902
N-(2,3-dimethylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18151887
N-(2-chloro-4-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18151896
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280414
N-(2,6-dichloro-3-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 16620409

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (CID 16608752) is 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is CCOc1ccc(CN(CC)CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1OC.
What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The InChIKey is QDVIMQYSOSCHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-4-28(17-19-9-11-21(31-5-2)23(15-19)30-3)18-25(29)27-20-10-12-22-24(16-20)33-26(32-22)13-7-6-8-14-26/h9-12,15-16H,4-8,13-14,17-18H2,1-3H3,(H,27,29).
What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide has a molecular weight of 454.57 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is sourced from PubChem (CID 16608752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).