2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide

C20H21N3O5 — CID 5098979

IUPAC2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide
SMILESCC(=O)NCC(=O)N(C)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H21N3O5/c1-13(24)21-11-18(25)23(2)19(14-6-4-3-5-7-14)20(26)22-15-8-9-16-17(10-15)28-12-27-16/h3-10,19H,11-12H2,1-2H3,(H,21,24)(H,22,26)
InChIKeyKIMUKRBHWDDSHY-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.69
Rot. Bonds6

About 2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide

2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide (PubChem CID 5098979) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide
PubChem CID5098979
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide
SMILESCC(=O)NCC(=O)N(C)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H21N3O5/c1-13(24)21-11-18(25)23(2)19(14-6-4-3-5-7-14)20(26)22-15-8-9-16-17(10-15)28-12-27-16/h3-10,19H,11-12H2,1-2H3,(H,21,24)(H,22,26)
InChIKeyKIMUKRBHWDDSHY-UHFFFAOYSA-N
XLogP1.69
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpiperidin-1-yl)-2-phenylacetamide
CID 3240990
N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 674577
N-(2H-1,3-benzodioxol-5-yl)benzamide
CID 823562
1-Piperazinepropanamide, N-1,3-benzodioxol-5-yl-4-phenyl-
CID 1149630
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574682
N-(2-(benzo[d][1,3]dioxol-5-yl)-2-(4-(4-methoxyphenyl)piperazin-1-yl)ethyl)cyclohexanecarboxamide
CID 22583924
N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
CID 760826
2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid
CID 14630801
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide
CID 823577
N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 863856
N-1,3-benzodioxol-5-yl-N'-(4-methylcyclohexyl)ethanediamide
CID 2223231

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide?
The IUPAC name of 2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide (CID 5098979) is 2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide is CC(=O)NCC(=O)N(C)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide?
The InChIKey is KIMUKRBHWDDSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-13(24)21-11-18(25)23(2)19(14-6-4-3-5-7-14)20(26)22-15-8-9-16-17(10-15)28-12-27-16/h3-10,19H,11-12H2,1-2H3,(H,21,24)(H,22,26).
What are the key properties of 2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide?
2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide has a molecular weight of 383.40 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)-methylamino]-N-(1,3-benzodioxol-5-yl)-2-phenylacetamide is sourced from PubChem (CID 5098979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).