N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide

C20H23NO5 — CID 9418967

IUPACN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C20H23NO5/c1-4-23-16-8-6-14(10-18(16)24-5-2)13(3)21-20(22)15-7-9-17-19(11-15)26-12-25-17/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyXGBUGLYMRPHOON-ZDUSSCGKSA-N
MW357.41 g/mol
LogP3.70
Rot. Bonds7

About N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 9418967) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID9418967
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC NameN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C20H23NO5/c1-4-23-16-8-6-14(10-18(16)24-5-2)13(3)21-20(22)15-7-9-17-19(11-15)26-12-25-17/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyXGBUGLYMRPHOON-ZDUSSCGKSA-N
XLogP3.70
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 35065979
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
N-[1-(3,4-diethoxyphenyl)ethyl]-3,4-difluorobenzamide
CID 43022798
4-bromo-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]benzamide
CID 2450618
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100705940
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide
CID 121132476
3,4-diethoxy-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42990102
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3,5-dimethylbenzamide
CID 7936483
N-[(1S)-1-(4-chlorophenyl)ethyl]-3,4-diethoxybenzamide
CID 8751607
3,4-diethoxy-N-(1-phenylethyl)benzamide
CID 3369950
N-[1-(3,4-diethoxyphenyl)ethyl]furan-3-carboxamide
CID 46415111

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 9418967) is N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is CCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCO3)cc1OCC.
What is the InChIKey of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XGBUGLYMRPHOON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23NO5/c1-4-23-16-8-6-14(10-18(16)24-5-2)13(3)21-20(22)15-7-9-17-19(11-15)26-12-25-17/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9418967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).