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

C20H26N2O3 — CID 3243958

IUPACethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCCN(C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)c1ccccc1
InChIInChI=1S/C20H26N2O3/c1-5-7-13-22(16-11-9-8-10-12-16)19(23)17-14(3)18(21-15(17)4)20(24)25-6-2/h8-12,21H,5-7,13H2,1-4H3
InChIKeyQFZLOAGOXQMLCC-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.26
Rot. Bonds7

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

ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3243958) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3243958
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCCN(C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)c1ccccc1
InChIInChI=1S/C20H26N2O3/c1-5-7-13-22(16-11-9-8-10-12-16)19(23)17-14(3)18(21-15(17)4)20(24)25-6-2/h8-12,21H,5-7,13H2,1-4H3
InChIKeyQFZLOAGOXQMLCC-UHFFFAOYSA-N
XLogP4.26
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46545897
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
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3429475
ethyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42670618
diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
CID 135072362
ethyl 4-[(Z)-1-chlorohex-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 12558745
4-amino-N-butyl-5-methyl-N-phenyl-1H-pyrazole-3-carboxamide
CID 64586918
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3243958) is ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCCCN(C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)c1ccccc1.
What is the InChIKey of ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is QFZLOAGOXQMLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-5-7-13-22(16-11-9-8-10-12-16)19(23)17-14(3)18(21-15(17)4)20(24)25-6-2/h8-12,21H,5-7,13H2,1-4H3.
What are the key properties of ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3243958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).