ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate

C23H31N3O4 — CID 68860852

IUPACethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(OC)c(OCC)c2)C2CCNCC2)nc1
InChIInChI=1S/C23H31N3O4/c1-4-29-21-14-17(6-8-20(21)28-3)16-26(19-10-12-24-13-11-19)22-9-7-18(15-25-22)23(27)30-5-2/h6-9,14-15,19,24H,4-5,10-13,16H2,1-3H3
InChIKeyRRKQGIMFEBQYGT-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.42
Rot. Bonds9

About ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate

ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate (PubChem CID 68860852) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate
PubChem CID68860852
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nameethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(OC)c(OCC)c2)C2CCNCC2)nc1
InChIInChI=1S/C23H31N3O4/c1-4-29-21-14-17(6-8-20(21)28-3)16-26(19-10-12-24-13-11-19)22-9-7-18(15-25-22)23(27)30-5-2/h6-9,14-15,19,24H,4-5,10-13,16H2,1-3H3
InChIKeyRRKQGIMFEBQYGT-UHFFFAOYSA-N
XLogP3.42
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate (CID 68860852) is ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate is CCOC(=O)c1ccc(N(Cc2ccc(OC)c(OCC)c2)C2CCNCC2)nc1.
What is the InChIKey of ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate?
The InChIKey is RRKQGIMFEBQYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-4-29-21-14-17(6-8-20(21)28-3)16-26(19-10-12-24-13-11-19)22-9-7-18(15-25-22)23(27)30-5-2/h6-9,14-15,19,24H,4-5,10-13,16H2,1-3H3.
What are the key properties of ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate?
ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate is sourced from PubChem (CID 68860852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).