N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide

C21H25NO6 — CID 121132476

IUPACN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCCC(O)c2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C21H25NO6/c1-3-25-17-8-6-15(12-19(17)26-4-2)21(24)22-10-9-16(23)14-5-7-18-20(11-14)28-13-27-18/h5-8,11-12,16,23H,3-4,9-10,13H2,1-2H3,(H,22,24)
InChIKeyLXLGDNJGIHEYJG-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.07
Rot. Bonds9

About N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide

N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide (PubChem CID 121132476) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide
PubChem CID121132476
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCCC(O)c2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C21H25NO6/c1-3-25-17-8-6-15(12-19(17)26-4-2)21(24)22-10-9-16(23)14-5-7-18-20(11-14)28-13-27-18/h5-8,11-12,16,23H,3-4,9-10,13H2,1-2H3,(H,22,24)
InChIKeyLXLGDNJGIHEYJG-UHFFFAOYSA-N
XLogP3.07
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide
CID 97042754
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9418967
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pyridine-2-carboxamide
CID 97106108
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 121133059
3,4-diethoxy-N-(3-hydroxy-4,4-dimethylpentyl)benzamide
CID 90523428
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide
CID 121132489
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]naphthalene-1-carboxamide
CID 121132420
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 121132648
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide (CID 121132476) is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NCCC(O)c2ccc3c(c2)OCO3)cc1OCC.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide?
The InChIKey is LXLGDNJGIHEYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-3-25-17-8-6-15(12-19(17)26-4-2)21(24)22-10-9-16(23)14-5-7-18-20(11-14)28-13-27-18/h5-8,11-12,16,23H,3-4,9-10,13H2,1-2H3,(H,22,24).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide?
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide has a molecular weight of 387.43 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 121132476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).