methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate

C19H20ClN3O3 — CID 46394485

IUPACmethyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1
InChIInChI=1S/C19H20ClN3O3/c1-13-6-7-14(20)12-17(13)22-8-10-23(11-9-22)18(24)15-4-3-5-16(21-15)19(25)26-2/h3-7,12H,8-11H2,1-2H3
InChIKeyXKUVNUVGPPLPDS-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.79
Rot. Bonds3

About methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate

methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate (PubChem CID 46394485) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
PubChem CID46394485
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Namemethyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1
InChIInChI=1S/C19H20ClN3O3/c1-13-6-7-14(20)12-17(13)22-8-10-23(11-9-22)18(24)15-4-3-5-16(21-15)19(25)26-2/h3-7,12H,8-11H2,1-2H3
InChIKeyXKUVNUVGPPLPDS-UHFFFAOYSA-N
XLogP2.79
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate (CID 46394485) is methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate is COC(=O)c1cccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1.
What is the InChIKey of methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate?
The InChIKey is XKUVNUVGPPLPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-13-6-7-14(20)12-17(13)22-8-10-23(11-9-22)18(24)15-4-3-5-16(21-15)19(25)26-2/h3-7,12H,8-11H2,1-2H3.
What are the key properties of methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate?
methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate has a molecular weight of 373.84 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate is sourced from PubChem (CID 46394485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).