methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate

C21H26N4O3 — CID 134584593

IUPACmethyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cn2)c2ccccc2)CC1
InChIInChI=1S/C21H26N4O3/c1-3-23-11-13-24(14-12-23)21(27)25(19-7-5-4-6-8-19)16-18-10-9-17(15-22-18)20(26)28-2/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyNIVOEBYNXCOQQH-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.63
Rot. Bonds5

About methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate

methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate (PubChem CID 134584593) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
PubChem CID134584593
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namemethyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cn2)c2ccccc2)CC1
InChIInChI=1S/C21H26N4O3/c1-3-23-11-13-24(14-12-23)21(27)25(19-7-5-4-6-8-19)16-18-10-9-17(15-22-18)20(26)28-2/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyNIVOEBYNXCOQQH-UHFFFAOYSA-N
XLogP2.63
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate (CID 134584593) is methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate is CCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cn2)c2ccccc2)CC1.
What is the InChIKey of methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The InChIKey is NIVOEBYNXCOQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-23-11-13-24(14-12-23)21(27)25(19-7-5-4-6-8-19)16-18-10-9-17(15-22-18)20(26)28-2/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 134584593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).