4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid

C20H26N2O4 — CID 175265380

IUPAC4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCCC1C(C(=O)O)=C(NC2CCCCC2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C20H26N2O4/c1-3-16-17(20(24)25)18(21-13-7-5-4-6-8-13)19(23)22(16)14-9-11-15(26-2)12-10-14/h9-13,16,21H,3-8H2,1-2H3,(H,24,25)
InChIKeyQQDOIARKKMNSGQ-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.08
Rot. Bonds6

About 4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid

4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 175265380) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID175265380
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCCC1C(C(=O)O)=C(NC2CCCCC2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C20H26N2O4/c1-3-16-17(20(24)25)18(21-13-7-5-4-6-8-13)19(23)22(16)14-9-11-15(26-2)12-10-14/h9-13,16,21H,3-8H2,1-2H3,(H,24,25)
InChIKeyQQDOIARKKMNSGQ-UHFFFAOYSA-N
XLogP3.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid (CID 175265380) is 4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid is CCC1C(C(=O)O)=C(NC2CCCCC2)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of 4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is QQDOIARKKMNSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-16-17(20(24)25)18(21-13-7-5-4-6-8-13)19(23)22(16)14-9-11-15(26-2)12-10-14/h9-13,16,21H,3-8H2,1-2H3,(H,24,25).
What are the key properties of 4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid?
4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 175265380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).