ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate

C18H21N3O4 — CID 959524

IUPACethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2C)c1C
InChIInChI=1S/C18H21N3O4/c1-5-25-18(24)14-11(3)15(19-12(14)4)17(23)21-20-16(22)13-9-7-6-8-10(13)2/h6-9,19H,5H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyWHQIQIIJPPJSIK-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.19
Rot. Bonds4

About ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 959524) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID959524
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Nameethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2C)c1C
InChIInChI=1S/C18H21N3O4/c1-5-25-18(24)14-11(3)15(19-12(14)4)17(23)21-20-16(22)13-9-7-6-8-10(13)2/h6-9,19H,5H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyWHQIQIIJPPJSIK-UHFFFAOYSA-N
XLogP2.19
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082478
ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 34727036
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46545897
4-O-ethyl 2-O-[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51454432
ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 39015574
ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306626
ethyl 2,4-dimethyl-5-[(2-propoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26898092
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate (CID 959524) is ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2C)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WHQIQIIJPPJSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-5-25-18(24)14-11(3)15(19-12(14)4)17(23)21-20-16(22)13-9-7-6-8-10(13)2/h6-9,19H,5H2,1-4H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 959524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).