ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate

C21H28N2O3 — CID 66572298

IUPACethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C21H28N2O3/c1-4-26-21(25)18-13-23(17-11-10-14(2)15(3)12-17)20(24)19(18)22-16-8-6-5-7-9-16/h10-12,16,22H,4-9,13H2,1-3H3
InChIKeyHIYKOCIFSRZZJZ-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.39
Rot. Bonds5

About ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate

ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 66572298) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID66572298
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C21H28N2O3/c1-4-26-21(25)18-13-23(17-11-10-14(2)15(3)12-17)20(24)19(18)22-16-8-6-5-7-9-16/h10-12,16,22H,4-9,13H2,1-3H3
InChIKeyHIYKOCIFSRZZJZ-UHFFFAOYSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 66572298) is ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc(C)c(C)c2)C1.
What is the InChIKey of ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is HIYKOCIFSRZZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-26-21(25)18-13-23(17-11-10-14(2)15(3)12-17)20(24)19(18)22-16-8-6-5-7-9-16/h10-12,16,22H,4-9,13H2,1-3H3.
What are the key properties of ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexylamino)-1-(3,4-dimethylphenyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 66572298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).