diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate

C22H26N2O5 — CID 39964628

IUPACdiethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(C)n(C3CC3)c2C)cc(C(=O)OCC)c1
InChIInChI=1S/C22H26N2O5/c1-5-28-21(26)15-10-16(22(27)29-6-2)12-17(11-15)23-20(25)19-9-13(3)24(14(19)4)18-7-8-18/h9-12,18H,5-8H2,1-4H3,(H,23,25)
InChIKeyNMNVTFRBKBKLHH-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.05
Rot. Bonds7

About diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate

diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 39964628) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID39964628
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namediethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(C)n(C3CC3)c2C)cc(C(=O)OCC)c1
InChIInChI=1S/C22H26N2O5/c1-5-28-21(26)15-10-16(22(27)29-6-2)12-17(11-15)23-20(25)19-9-13(3)24(14(19)4)18-7-8-18/h9-12,18H,5-8H2,1-4H3,(H,23,25)
InChIKeyNMNVTFRBKBKLHH-UHFFFAOYSA-N
XLogP4.05
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-2,5-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 17471885
ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
CID 90379200
ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate
CID 2321557
ethyl 4-[[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654680
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 7957911
N-(2-tert-butylpyrimidin-5-yl)-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
CID 75417454
1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 9298756
ethyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654523
diethyl 5-[(3,5-difluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26206675
methyl 2-[4-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]phenoxy]acetate
CID 55962259
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062676
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828192

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate (CID 39964628) is diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)c2cc(C)n(C3CC3)c2C)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is NMNVTFRBKBKLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-5-28-21(26)15-10-16(22(27)29-6-2)12-17(11-15)23-20(25)19-9-13(3)24(14(19)4)18-7-8-18/h9-12,18H,5-8H2,1-4H3,(H,23,25).
What are the key properties of diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 39964628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).