3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide

C27H28N2O5 — CID 46581715

IUPAC3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
SMILESCCOc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)ccc1OCc1cccnc1
InChIInChI=1S/C27H28N2O5/c1-2-31-24-15-20(8-10-22(24)32-18-19-7-6-14-28-17-19)26(30)29-21-9-11-23-25(16-21)34-27(33-23)12-4-3-5-13-27/h6-11,14-17H,2-5,12-13,18H2,1H3,(H,29,30)
InChIKeyORQUTLBFVFOVBM-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.74
Rot. Bonds7

About 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide

3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide (PubChem CID 46581715) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide.

Molecular Properties

Compound Name3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
PubChem CID46581715
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
SMILESCCOc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)ccc1OCc1cccnc1
InChIInChI=1S/C27H28N2O5/c1-2-31-24-15-20(8-10-22(24)32-18-19-7-6-14-28-17-19)26(30)29-21-9-11-23-25(16-21)34-27(33-23)12-4-3-5-13-27/h6-11,14-17H,2-5,12-13,18H2,1H3,(H,29,30)
InChIKeyORQUTLBFVFOVBM-UHFFFAOYSA-N
XLogP5.74
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxy-4-(pyridin-3-ylmethoxy)benzamide
CID 55578633
3,4-diethoxy-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 46426672
3-ethoxy-N-(3-fluorophenyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 39111619
3,4-diethoxy-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 60520684
N-(5-acetamido-2-methoxyphenyl)-3-ethoxy-4-(pyridin-3-ylmethoxy)benzamide
CID 39106187
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 30838786
3-ethoxy-N-(3-nitrophenyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 39269336
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39270460
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280414
4-ethoxy-N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3-methoxybenzohydrazide
CID 30837646
6-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 51333086
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3,4-dimethoxybenzohydrazide
CID 55576480

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The IUPAC name of 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide (CID 46581715) is 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide.
What is the SMILES notation for 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The canonical SMILES for 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide is CCOc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)ccc1OCc1cccnc1.
What is the InChIKey of 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The InChIKey is ORQUTLBFVFOVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-2-31-24-15-20(8-10-22(24)32-18-19-7-6-14-28-17-19)26(30)29-21-9-11-23-25(16-21)34-27(33-23)12-4-3-5-13-27/h6-11,14-17H,2-5,12-13,18H2,1H3,(H,29,30).
What are the key properties of 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide has a molecular weight of 460.53 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide is sourced from PubChem (CID 46581715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).