2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide

C21H26N2O5 — CID 27080037

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)CN(C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H26N2O5/c1-14(17-10-16(25-3)6-8-18(17)26-4)22-21(24)12-23(2)11-15-5-7-19-20(9-15)28-13-27-19/h5-10,14H,11-13H2,1-4H3,(H,22,24)/t14-/m1/s1
InChIKeyMNXHIKPWPIAMHR-CQSZACIVSA-N
MW386.45 g/mol
LogP2.74
Rot. Bonds8

About 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide (PubChem CID 27080037) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
PubChem CID27080037
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)CN(C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H26N2O5/c1-14(17-10-16(25-3)6-8-18(17)26-4)22-21(24)12-23(2)11-15-5-7-19-20(9-15)28-13-27-19/h5-10,14H,11-13H2,1-4H3,(H,22,24)/t14-/m1/s1
InChIKeyMNXHIKPWPIAMHR-CQSZACIVSA-N
XLogP2.74
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761159
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 31379941
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 51226646
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)acetamide
CID 100562771
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 8816429
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 46614542
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25237075
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)acetamide
CID 31379973
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272702
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 18094312
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 133163169

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide (CID 27080037) is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide is COc1ccc(OC)c([C@@H](C)NC(=O)CN(C)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is MNXHIKPWPIAMHR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-14(17-10-16(25-3)6-8-18(17)26-4)22-21(24)12-23(2)11-15-5-7-19-20(9-15)28-13-27-19/h5-10,14H,11-13H2,1-4H3,(H,22,24)/t14-/m1/s1.
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide?
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 386.45 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 27080037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).