methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride

C18H22ClN3O2 — CID 120767725

IUPACmethyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C18H21N3O2.ClH/c1-23-18(22)15-6-4-14(5-7-15)13-21-10-9-20-12-17(21)16-3-2-8-19-11-16;/h2-8,11,17,20H,9-10,12-13H2,1H3;1H
InChIKeyBSNCEZRAVIXYFJ-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.44
Rot. Bonds4

About methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride

methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride (PubChem CID 120767725) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride
PubChem CID120767725
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Namemethyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C18H21N3O2.ClH/c1-23-18(22)15-6-4-14(5-7-15)13-21-10-9-20-12-17(21)16-3-2-8-19-11-16;/h2-8,11,17,20H,9-10,12-13H2,1H3;1H
InChIKeyBSNCEZRAVIXYFJ-UHFFFAOYSA-N
XLogP2.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate
CID 120767862
methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 120768227
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078
1-[(4-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120755894
1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120846431
1-[(4-methoxy-3-methylphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767890
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754750
1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767798
N-[(4-methylphenyl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754234
2-(2-pyridin-3-ylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 120755838

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride (CID 120767725) is methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride is COC(=O)c1ccc(CN2CCNCC2c2cccnc2)cc1.Cl.
What is the InChIKey of methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride?
The InChIKey is BSNCEZRAVIXYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.ClH/c1-23-18(22)15-6-4-14(5-7-15)13-21-10-9-20-12-17(21)16-3-2-8-19-11-16;/h2-8,11,17,20H,9-10,12-13H2,1H3;1H.
What are the key properties of methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride?
methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride has a molecular weight of 347.85 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride is sourced from PubChem (CID 120767725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).