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

C17H26N4O4 — CID 13126146

IUPACdiethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-diethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(CC)n(NC2=NCCN2)c1CC
InChIInChI=1S/C17H26N4O4/c1-5-11-13(15(22)24-7-3)14(16(23)25-8-4)12(6-2)21(11)20-17-18-9-10-19-17/h5-10H2,1-4H3,(H2,18,19,20)
InChIKeyXWQPVNMDGAIUDE-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.47
Rot. Bonds7

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

diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-diethylpyrrole-3,4-dicarboxylate (PubChem CID 13126146) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-diethylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-diethylpyrrole-3,4-dicarboxylate
PubChem CID13126146
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Namediethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-diethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(CC)n(NC2=NCCN2)c1CC
InChIInChI=1S/C17H26N4O4/c1-5-11-13(15(22)24-7-3)14(16(23)25-8-4)12(6-2)21(11)20-17-18-9-10-19-17/h5-10H2,1-4H3,(H2,18,19,20)
InChIKeyXWQPVNMDGAIUDE-UHFFFAOYSA-N
XLogP1.47
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.47
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-diethylpyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-diethylpyrrole-3,4-dicarboxylate (CID 13126146) is diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-diethylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-diethylpyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-diethylpyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(CC)n(NC2=NCCN2)c1CC.
What is the InChIKey of diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-diethylpyrrole-3,4-dicarboxylate?
The InChIKey is XWQPVNMDGAIUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-5-11-13(15(22)24-7-3)14(16(23)25-8-4)12(6-2)21(11)20-17-18-9-10-19-17/h5-10H2,1-4H3,(H2,18,19,20).
What are the key properties of diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-diethylpyrrole-3,4-dicarboxylate?
diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-diethylpyrrole-3,4-dicarboxylate has a molecular weight of 350.42 g/mol, XLogP of 1.47, 7 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-diethylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 13126146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).