methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate

C16H27N3O2 — CID 84594294

IUPACmethyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCCN1CCC(N(C)Cc2c[nH]c(C(=O)OC)c2)C(C)C1
InChIInChI=1S/C16H27N3O2/c1-5-19-7-6-15(12(2)10-19)18(3)11-13-8-14(17-9-13)16(20)21-4/h8-9,12,15,17H,5-7,10-11H2,1-4H3
InChIKeyKQLCPLWCBAMGBO-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.96
Rot. Bonds5

About methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate

methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 84594294) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID84594294
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Namemethyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCCN1CCC(N(C)Cc2c[nH]c(C(=O)OC)c2)C(C)C1
InChIInChI=1S/C16H27N3O2/c1-5-19-7-6-15(12(2)10-19)18(3)11-13-8-14(17-9-13)16(20)21-4/h8-9,12,15,17H,5-7,10-11H2,1-4H3
InChIKeyKQLCPLWCBAMGBO-UHFFFAOYSA-N
XLogP1.96
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate (CID 84594294) is methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate is CCN1CCC(N(C)Cc2c[nH]c(C(=O)OC)c2)C(C)C1.
What is the InChIKey of methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is KQLCPLWCBAMGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-19-7-6-15(12(2)10-19)18(3)11-13-8-14(17-9-13)16(20)21-4/h8-9,12,15,17H,5-7,10-11H2,1-4H3.
What are the key properties of methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 84594294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).