ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate

C21H28N2O3 — CID 43954115

IUPACethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N(CC)c2cccc(C)c2)c(C)n1CC
InChIInChI=1S/C21H28N2O3/c1-7-22-16(6)18(15(5)19(22)21(25)26-9-3)20(24)23(8-2)17-12-10-11-14(4)13-17/h10-13H,7-9H2,1-6H3
InChIKeyVALSETFBNCWOAD-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.28
Rot. Bonds6

About ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate

ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 43954115) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID43954115
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N(CC)c2cccc(C)c2)c(C)n1CC
InChIInChI=1S/C21H28N2O3/c1-7-22-16(6)18(15(5)19(22)21(25)26-9-3)20(24)23(8-2)17-12-10-11-14(4)13-17/h10-13H,7-9H2,1-6H3
InChIKeyVALSETFBNCWOAD-UHFFFAOYSA-N
XLogP4.28
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(dibutylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954055
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
N,4-diethyl-N-(3-methylphenyl)benzamide
CID 533234
ethyl 4-[bis(2-methoxyethyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954057
ethyl 4-[2-[benzoyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672812
N-ethyl-N-(3-methylphenyl)-4-sulfanylbenzamide
CID 107023760
1-N,1-N,4-N-triethyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109048470
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 20879123
ethyl 4-[ethyl-(2-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953966
ethyl 4-(N-ethyl-3-methylanilino)-4-oxobutanoate
CID 60737731
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-ethyl-N-(3-methylphenyl)acetamide
CID 61075325

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate (CID 43954115) is ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N(CC)c2cccc(C)c2)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is VALSETFBNCWOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-7-22-16(6)18(15(5)19(22)21(25)26-9-3)20(24)23(8-2)17-12-10-11-14(4)13-17/h10-13H,7-9H2,1-6H3.
What are the key properties of ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 43954115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).