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

C18H22N2O3 — CID 46545897

IUPACethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N(CC)c2ccccc2)c1C
InChIInChI=1S/C18H22N2O3/c1-5-20(14-10-8-7-9-11-14)17(21)16-12(3)15(13(4)19-16)18(22)23-6-2/h7-11,19H,5-6H2,1-4H3
InChIKeyBPGXPTVEFXYWFW-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.47
Rot. Bonds5

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

ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46545897) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46545897
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N(CC)c2ccccc2)c1C
InChIInChI=1S/C18H22N2O3/c1-5-20(14-10-8-7-9-11-14)17(21)16-12(3)15(13(4)19-16)18(22)23-6-2/h7-11,19H,5-6H2,1-4H3
InChIKeyBPGXPTVEFXYWFW-UHFFFAOYSA-N
XLogP3.47
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3243958
2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55760438
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17393526
ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16593074
ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306626
ethyl 5-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135890805
ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate
CID 959524
2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55984345
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46545897) is ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N(CC)c2ccccc2)c1C.
What is the InChIKey of ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BPGXPTVEFXYWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-5-20(14-10-8-7-9-11-14)17(21)16-12(3)15(13(4)19-16)18(22)23-6-2/h7-11,19H,5-6H2,1-4H3.
What are the key properties of ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46545897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).