ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate

C25H34N2O3 — CID 162643607

IUPACethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(NC2CCCCC2)C(=O)N(C2CCCCC2)C1c1ccccc1
InChIInChI=1S/C25H34N2O3/c1-2-30-25(29)21-22(26-19-14-8-4-9-15-19)24(28)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3,6-7,12-13,19-20,23,26H,2,4-5,8-11,14-17H2,1H3
InChIKeyXIQJEQFNHUTYLM-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.64
Rot. Bonds6

About ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate

ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate (PubChem CID 162643607) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
PubChem CID162643607
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Nameethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(NC2CCCCC2)C(=O)N(C2CCCCC2)C1c1ccccc1
InChIInChI=1S/C25H34N2O3/c1-2-30-25(29)21-22(26-19-14-8-4-9-15-19)24(28)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3,6-7,12-13,19-20,23,26H,2,4-5,8-11,14-17H2,1H3
InChIKeyXIQJEQFNHUTYLM-UHFFFAOYSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate (CID 162643607) is ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(C2CCCCC2)C1c1ccccc1.
What is the InChIKey of ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
The InChIKey is XIQJEQFNHUTYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-2-30-25(29)21-22(26-19-14-8-4-9-15-19)24(28)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3,6-7,12-13,19-20,23,26H,2,4-5,8-11,14-17H2,1H3.
What are the key properties of ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 162643607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).