diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate

C15H23N3O4 — CID 69327509

IUPACdiethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)OCC)n(N=CN(C)C)c1C
InChIInChI=1S/C15H23N3O4/c1-7-21-14(19)12-10(3)13(15(20)22-8-2)18(11(12)4)16-9-17(5)6/h9H,7-8H2,1-6H3
InChIKeyNVVBDAGGQXDKBG-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.81
Rot. Bonds6

About diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate

diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate (PubChem CID 69327509) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate
PubChem CID69327509
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Namediethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)OCC)n(N=CN(C)C)c1C
InChIInChI=1S/C15H23N3O4/c1-7-21-14(19)12-10(3)13(15(20)22-8-2)18(11(12)4)16-9-17(5)6/h9H,7-8H2,1-6H3
InChIKeyNVVBDAGGQXDKBG-UHFFFAOYSA-N
XLogP1.81
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate
CID 69326532
ethyl 4-(dibutylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954055
ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42823981
ethyl 4-[2-[tert-butylcarbamoyl(methyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679864
ethyl 4-[bis(2-methoxyethyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954057
ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate
CID 43953939
ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43953928
ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
CID 86921528
ethyl 4-[2-[benzoyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672812
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
ethyl 4-[bis(2-methylpropyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953904
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate (CID 69327509) is diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)c(C(=O)OCC)n(N=CN(C)C)c1C.
What is the InChIKey of diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate?
The InChIKey is NVVBDAGGQXDKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-7-21-14(19)12-10(3)13(15(20)22-8-2)18(11(12)4)16-9-17(5)6/h9H,7-8H2,1-6H3.
What are the key properties of diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate?
diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate has a molecular weight of 309.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate is sourced from PubChem (CID 69327509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).