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

C33H33N3O4 — CID 43820938

IUPAC2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
SMILESCc1ccccc1CN(C(=O)Cc1ccccc1)C(C(=O)Nc1ccc(N(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C33H33N3O4/c1-23-9-7-8-12-26(23)21-36(31(37)19-24-10-5-4-6-11-24)32(25-13-18-29-30(20-25)40-22-39-29)33(38)34-27-14-16-28(17-15-27)35(2)3/h4-18,20,32H,19,21-22H2,1-3H3,(H,34,38)
InChIKeyPZKLWGJONGBMEO-UHFFFAOYSA-N
MW535.64 g/mol
LogP5.74
Rot. Bonds9

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

2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide (PubChem CID 43820938) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
PubChem CID43820938
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
SMILESCc1ccccc1CN(C(=O)Cc1ccccc1)C(C(=O)Nc1ccc(N(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C33H33N3O4/c1-23-9-7-8-12-26(23)21-36(31(37)19-24-10-5-4-6-11-24)32(25-13-18-29-30(20-25)40-22-39-29)33(38)34-27-14-16-28(17-15-27)35(2)3/h4-18,20,32H,19,21-22H2,1-3H3,(H,34,38)
InChIKeyPZKLWGJONGBMEO-UHFFFAOYSA-N
XLogP5.74
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 3460861
N-[4-(dimethylamino)phenyl]-2-(3-methoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 43820935
2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 4524319
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 4246170
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-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-2-(4-propan-2-ylphenyl)acetamide
CID 43821033
2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide
CID 43821707
(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 1492321
(2S)-N-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-2-(4-methoxyphenyl)acetamide
CID 2716521
2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide
CID 43821000
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide (CID 43820938) is 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide is Cc1ccccc1CN(C(=O)Cc1ccccc1)C(C(=O)Nc1ccc(N(C)C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide?
The InChIKey is PZKLWGJONGBMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-23-9-7-8-12-26(23)21-36(31(37)19-24-10-5-4-6-11-24)32(25-13-18-29-30(20-25)40-22-39-29)33(38)34-27-14-16-28(17-15-27)35(2)3/h4-18,20,32H,19,21-22H2,1-3H3,(H,34,38).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide has a molecular weight of 535.64 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide is sourced from PubChem (CID 43820938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).