2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H28N2O4 — CID 55760438

IUPAC2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(C(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C)c1cc(C)cc(C)c1
InChIInChI=1S/C21H28N2O4/c1-7-23(17-11-13(2)10-14(3)12-17)20(24)19-15(4)18(16(5)22-19)21(25)27-9-8-26-6/h10-12,22H,7-9H2,1-6H3
InChIKeyOFISXVZIINNRHJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.72
Rot. Bonds7

About 2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55760438) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55760438
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(C(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C)c1cc(C)cc(C)c1
InChIInChI=1S/C21H28N2O4/c1-7-23(17-11-13(2)10-14(3)12-17)20(24)19-15(4)18(16(5)22-19)21(25)27-9-8-26-6/h10-12,22H,7-9H2,1-6H3
InChIKeyOFISXVZIINNRHJ-UHFFFAOYSA-N
XLogP3.72
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46545897
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55984345
2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46478731
2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60610383
2-methoxyethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46488566
2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46487863
2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55896504
2-methoxyethyl 2,4-dimethyl-5-[methyl-[(4-phenylphenyl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55718616
2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755829
2-methoxyethyl 2,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55719061
2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55719565

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55760438) is 2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCN(C(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C)c1cc(C)cc(C)c1.
What is the InChIKey of 2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OFISXVZIINNRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-7-23(17-11-13(2)10-14(3)12-17)20(24)19-15(4)18(16(5)22-19)21(25)27-9-8-26-6/h10-12,22H,7-9H2,1-6H3.
What are the key properties of 2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55760438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).