diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate

C15H22N4O4 — CID 13126144

IUPACdiethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(NC2=NCCN2)c1C
InChIInChI=1S/C15H22N4O4/c1-5-22-13(20)11-9(3)19(18-15-16-7-8-17-15)10(4)12(11)14(21)23-6-2/h5-8H2,1-4H3,(H2,16,17,18)
InChIKeyYRFHSQBJQBGASA-UHFFFAOYSA-N
MW322.37 g/mol
LogP0.96
Rot. Bonds5

About diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate

diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate (PubChem CID 13126144) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate
PubChem CID13126144
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Namediethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(NC2=NCCN2)c1C
InChIInChI=1S/C15H22N4O4/c1-5-22-13(20)11-9(3)19(18-15-16-7-8-17-15)10(4)12(11)14(21)23-6-2/h5-8H2,1-4H3,(H2,16,17,18)
InChIKeyYRFHSQBJQBGASA-UHFFFAOYSA-N
XLogP0.96
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate (CID 13126144) is diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(C)n(NC2=NCCN2)c1C.
What is the InChIKey of diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate?
The InChIKey is YRFHSQBJQBGASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-5-22-13(20)11-9(3)19(18-15-16-7-8-17-15)10(4)12(11)14(21)23-6-2/h5-8H2,1-4H3,(H2,16,17,18).
What are the key properties of diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate?
diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate has a molecular weight of 322.37 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 13126144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).