methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C22H26N2O6 — CID 42666724

IUPACmethyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O6/c1-6-23(21(26)15-8-9-17-18(10-15)30-12-29-17)11-16(25)19-13(3)20(22(27)28-5)24(7-2)14(19)4/h8-10H,6-7,11-12H2,1-5H3
InChIKeyCMVQADMVEJXOOE-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.99
Rot. Bonds7

About methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42666724) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42666724
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Namemethyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O6/c1-6-23(21(26)15-8-9-17-18(10-15)30-12-29-17)11-16(25)19-13(3)20(22(27)28-5)24(7-2)14(19)4/h8-10H,6-7,11-12H2,1-5H3
InChIKeyCMVQADMVEJXOOE-UHFFFAOYSA-N
XLogP2.99
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate 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

methyl 4-[2-[1,3-benzodioxole-5-carbonyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666730
methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate
CID 42666738
methyl 1-ethyl-4-[2-[ethyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677955
methyl 1-ethyl-4-[2-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42800357
methyl 4-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677909
ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(propan-2-yl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42666675
methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677753
methyl 1-ethyl-4-[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677880
methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666732
methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677978
methyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677690
ethyl 4-[2-[3-ethoxypropyl-(4-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672797

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42666724) is methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is CMVQADMVEJXOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-6-23(21(26)15-8-9-17-18(10-15)30-12-29-17)11-16(25)19-13(3)20(22(27)28-5)24(7-2)14(19)4/h8-10H,6-7,11-12H2,1-5H3.
What are the key properties of methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42666724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).