N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide

C21H25NO7 — CID 23258105

IUPACN-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCc2ccc3c(c2OC)OCO3)c(OC)c1OC
InChIInChI=1S/C21H25NO7/c1-24-15-7-6-14(19(26-3)20(15)27-4)11-17(23)22-10-9-13-5-8-16-21(18(13)25-2)29-12-28-16/h5-8H,9-12H2,1-4H3,(H,22,23)
InChIKeyBIMZHMRDFVITJZ-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.35
Rot. Bonds9

About N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide

N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide (PubChem CID 23258105) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide
PubChem CID23258105
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC NameN-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCc2ccc3c(c2OC)OCO3)c(OC)c1OC
InChIInChI=1S/C21H25NO7/c1-24-15-7-6-14(19(26-3)20(15)27-4)11-17(23)22-10-9-13-5-8-16-21(18(13)25-2)29-12-28-16/h5-8H,9-12H2,1-4H3,(H,22,23)
InChIKeyBIMZHMRDFVITJZ-UHFFFAOYSA-N
XLogP2.35
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
CID 84714862
N-[2-(4-methoxynaphthalen-1-yl)ethyl]butanamide
CID 163994355
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 8533572
N-[(2-chlorophenyl)methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 9079447
N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 31685380
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335947
2-(2,4-dimethoxy-3-methylphenyl)-N-(2-phenylethyl)acetamide
CID 110769821
N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 18425632
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113095660

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide?
The IUPAC name of N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide (CID 23258105) is N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide?
The canonical SMILES for N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCCc2ccc3c(c2OC)OCO3)c(OC)c1OC.
What is the InChIKey of N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide?
The InChIKey is BIMZHMRDFVITJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-24-15-7-6-14(19(26-3)20(15)27-4)11-17(23)22-10-9-13-5-8-16-21(18(13)25-2)29-12-28-16/h5-8H,9-12H2,1-4H3,(H,22,23).
What are the key properties of N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide?
N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide has a molecular weight of 403.43 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide is sourced from PubChem (CID 23258105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).