N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide

C33H32N2O6 — CID 3460861

IUPACN-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2C)C(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C33H32N2O6/c1-22-9-7-8-12-25(22)20-35(31(36)17-23-10-5-4-6-11-23)32(24-13-15-27(38-2)29(18-24)39-3)33(37)34-26-14-16-28-30(19-26)41-21-40-28/h4-16,18-19,32H,17,20-21H2,1-3H3,(H,34,37)
InChIKeyPPXWMLZOUDXEIN-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.69
Rot. Bonds10

About N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide

N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide (PubChem CID 3460861) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
PubChem CID3460861
Molecular FormulaC33H32N2O6
Molecular Weight552.63 g/mol
Exact Mass552.23
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2C)C(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C33H32N2O6/c1-22-9-7-8-12-25(22)20-35(31(36)17-23-10-5-4-6-11-23)32(24-13-15-27(38-2)29(18-24)39-3)33(37)34-26-14-16-28-30(19-26)41-21-40-28/h4-16,18-19,32H,17,20-21H2,1-3H3,(H,34,37)
InChIKeyPPXWMLZOUDXEIN-UHFFFAOYSA-N
XLogP5.69
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 4246170
2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 43820938
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
CID 4196981
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
CID 43820586
N,2-bis(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]acetamide
CID 43819941
N-[4-(dimethylamino)phenyl]-2-(3-methoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 43820935
2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 43821479
2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide
CID 43821000
(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 1492321
N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide
CID 4095738
(2R)-N-(1,3-benzodioxol-5-yl)-2-(dibenzylamino)-2-phenylacetamide
CID 94233315
N-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 43821085

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide (CID 3460861) is N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide is COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2C)C(=O)Cc2ccccc2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide?
The InChIKey is PPXWMLZOUDXEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-22-9-7-8-12-25(22)20-35(31(36)17-23-10-5-4-6-11-23)32(24-13-15-27(38-2)29(18-24)39-3)33(37)34-26-14-16-28-30(19-26)41-21-40-28/h4-16,18-19,32H,17,20-21H2,1-3H3,(H,34,37).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide?
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide has a molecular weight of 552.63 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide is sourced from PubChem (CID 3460861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).