methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride

C19H22Cl2N4O3 — CID 134584293

IUPACmethyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(Cl)c2)nc1.Cl
InChIInChI=1S/C19H21ClN4O3.ClH/c1-27-18(25)14-5-6-16(22-12-14)13-24(17-4-2-3-15(20)11-17)19(26)23-9-7-21-8-10-23;/h2-6,11-12,21H,7-10,13H2,1H3;1H
InChIKeyLPAHITILDMGSAQ-UHFFFAOYSA-N
MW425.32 g/mol
LogP2.98
Rot. Bonds4

About methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride

methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride (PubChem CID 134584293) has the molecular formula C19H22Cl2N4O3 and a molecular weight of 425.32 g/mol. Its IUPAC name is methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
PubChem CID134584293
Molecular FormulaC19H22Cl2N4O3
Molecular Weight425.32 g/mol
Exact Mass424.11
IUPAC Namemethyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(Cl)c2)nc1.Cl
InChIInChI=1S/C19H21ClN4O3.ClH/c1-27-18(25)14-5-6-16(22-12-14)13-24(17-4-2-3-15(20)11-17)19(26)23-9-7-21-8-10-23;/h2-6,11-12,21H,7-10,13H2,1H3;1H
InChIKeyLPAHITILDMGSAQ-UHFFFAOYSA-N
XLogP2.98
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride (CID 134584293) is methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride is COC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(Cl)c2)nc1.Cl.
What is the InChIKey of methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is LPAHITILDMGSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3.ClH/c1-27-18(25)14-5-6-16(22-12-14)13-24(17-4-2-3-15(20)11-17)19(26)23-9-7-21-8-10-23;/h2-6,11-12,21H,7-10,13H2,1H3;1H.
What are the key properties of methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 425.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 134584293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).