ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate

C16H25N3O3 — CID 43953928

IUPACethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCN(C)CC2)c(C)n1C
InChIInChI=1S/C16H25N3O3/c1-6-22-16(21)14-11(2)13(12(3)18(14)5)15(20)19-9-7-17(4)8-10-19/h6-10H2,1-5H3
InChIKeyVHROKICFJYBJFX-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.21
Rot. Bonds3

About ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate (PubChem CID 43953928) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate
PubChem CID43953928
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nameethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCN(C)CC2)c(C)n1C
InChIInChI=1S/C16H25N3O3/c1-6-22-16(21)14-11(2)13(12(3)18(14)5)15(20)19-9-7-17(4)8-10-19/h6-10H2,1-5H3
InChIKeyVHROKICFJYBJFX-UHFFFAOYSA-N
XLogP1.21
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate
CID 5103653
ethyl 1,3,5-trimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrole-2-carboxylate
CID 71828792
ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate
CID 43953939
ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate
CID 163793229
ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465
ethyl 4-[bis(2-methylpropyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953904
ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate
CID 43953936
ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43954463
ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672737
ethyl 4-[2-[cyclopentanecarbonyl(propyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42670598
ethyl 1,3,5-trimethyl-4-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate
CID 40516745
ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate
CID 40516746

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate (CID 43953928) is ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N2CCN(C)CC2)c(C)n1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate?
The InChIKey is VHROKICFJYBJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-6-22-16(21)14-11(2)13(12(3)18(14)5)15(20)19-9-7-17(4)8-10-19/h6-10H2,1-5H3.
What are the key properties of ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate is sourced from PubChem (CID 43953928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).