[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate

C23H27NO6 — CID 122184619

IUPAC[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C23H27NO6/c1-26-19-6-4-18(12-21(19)27-2)23(25)28-14-16-7-9-24(10-8-16)13-17-3-5-20-22(11-17)30-15-29-20/h3-6,11-12,16H,7-10,13-15H2,1-2H3
InChIKeyXQCXAZWUIIYUSL-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.50
Rot. Bonds7

About [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate

[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate (PubChem CID 122184619) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate
PubChem CID122184619
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C23H27NO6/c1-26-19-6-4-18(12-21(19)27-2)23(25)28-14-16-7-9-24(10-8-16)13-17-3-5-20-22(11-17)30-15-29-20/h3-6,11-12,16H,7-10,13-15H2,1-2H3
InChIKeyXQCXAZWUIIYUSL-UHFFFAOYSA-N
XLogP3.50
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate with MolForge

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Related Compounds

[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 31362194
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 10738732
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 110824956
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 21002962

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate (CID 122184619) is [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate?
The InChIKey is XQCXAZWUIIYUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-26-19-6-4-18(12-21(19)27-2)23(25)28-14-16-7-9-24(10-8-16)13-17-3-5-20-22(11-17)30-15-29-20/h3-6,11-12,16H,7-10,13-15H2,1-2H3.
What are the key properties of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate?
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate has a molecular weight of 413.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 122184619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).