AEQOMJOKGSDYGH-UHFFFAOYSA-N

Name: AEQOMJOKGSDYGH-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₅ClN₄O₃ — CID 24751710

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(C)cc3)CC2)c(Cl)c1

InChIInChI=1S/C21H25ClN4O3/c1-3-29-20(27)17-12-18(22)19(23-14-17)25-8-10-26(11-9-25)21(28)24-13-16-6-4-15(2)5-7-16/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,24,28)

InChIKeyAEQOMJOKGSDYGH-UHFFFAOYSA-N

MW416.91 g/mol

LogP3.25

Rot. Bonds5

About AEQOMJOKGSDYGH-UHFFFAOYSA-N

AEQOMJOKGSDYGH-UHFFFAOYSA-N (PubChem CID 24751710) has the molecular formula C₂₁H₂₅ClN₄O₃ and a molecular weight of 416.91 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name	AEQOMJOKGSDYGH-UHFFFAOYSA-N
PubChem CID	24751710
Molecular Formula	C₂₁H₂₅ClN₄O₃
Molecular Weight	416.91 g/mol
Exact Mass	416.16
IUPAC Name	ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILES	CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(C)cc3)CC2)c(Cl)c1
InChI	InChI=1S/C21H25ClN4O3/c1-3-29-20(27)17-12-18(22)19(23-14-17)25-8-10-26(11-9-25)21(28)24-13-16-6-4-15(2)5-7-16/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,24,28)
InChIKey	AEQOMJOKGSDYGH-UHFFFAOYSA-N
XLogP	3.25
TPSA	74.77 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.91
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of AEQOMJOKGSDYGH-UHFFFAOYSA-N?

The IUPAC name of AEQOMJOKGSDYGH-UHFFFAOYSA-N (CID 24751710) is ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for AEQOMJOKGSDYGH-UHFFFAOYSA-N?

The canonical SMILES for AEQOMJOKGSDYGH-UHFFFAOYSA-N is CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(C)cc3)CC2)c(Cl)c1.

What is the InChIKey of AEQOMJOKGSDYGH-UHFFFAOYSA-N?

The InChIKey is AEQOMJOKGSDYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-3-29-20(27)17-12-18(22)19(23-14-17)25-8-10-26(11-9-25)21(28)24-13-16-6-4-15(2)5-7-16/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,24,28).

What are the key properties of AEQOMJOKGSDYGH-UHFFFAOYSA-N?

AEQOMJOKGSDYGH-UHFFFAOYSA-N has a molecular weight of 416.91 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for AEQOMJOKGSDYGH-UHFFFAOYSA-N is sourced from PubChem (CID 24751710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 24751710 — identifiers, structure, computed properties (public domain)

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