1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine

C18H22ClN3O2 — CID 120910405

IUPAC1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine
SMILESCOc1cc(CN2CCNCC2c2ccncc2)cc(Cl)c1OC
InChIInChI=1S/C18H22ClN3O2/c1-23-17-10-13(9-15(19)18(17)24-2)12-22-8-7-21-11-16(22)14-3-5-20-6-4-14/h3-6,9-10,16,21H,7-8,11-12H2,1-2H3
InChIKeyQLPWVXPVZYXYDQ-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.90
Rot. Bonds5

About 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine

1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine (PubChem CID 120910405) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine
PubChem CID120910405
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine
SMILESCOc1cc(CN2CCNCC2c2ccncc2)cc(Cl)c1OC
InChIInChI=1S/C18H22ClN3O2/c1-23-17-10-13(9-15(19)18(17)24-2)12-22-8-7-21-11-16(22)14-3-5-20-6-4-14/h3-6,9-10,16,21H,7-8,11-12H2,1-2H3
InChIKeyQLPWVXPVZYXYDQ-UHFFFAOYSA-N
XLogP2.90
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxy-3,5-dimethylphenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120909955
2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)piperazine
CID 110109334
1-[(3,5-dimethylphenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910126
1-[(4-ethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910643
1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910353
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910473
2-(4-propan-2-yloxyphenyl)-1-(pyridin-4-ylmethyl)piperazine
CID 175656523
2-pyridin-4-yl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperazine;hydrochloride
CID 120910611
1-[(3-fluorophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910880
1-[[4-(difluoromethoxy)phenyl]methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910278
1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-pyridin-4-ylpiperazine
CID 120910181
2-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)piperazine
CID 120768884

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine?
The IUPAC name of 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine (CID 120910405) is 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine.
What is the SMILES notation for 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine?
The canonical SMILES for 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine is COc1cc(CN2CCNCC2c2ccncc2)cc(Cl)c1OC.
What is the InChIKey of 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine?
The InChIKey is QLPWVXPVZYXYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-23-17-10-13(9-15(19)18(17)24-2)12-22-8-7-21-11-16(22)14-3-5-20-6-4-14/h3-6,9-10,16,21H,7-8,11-12H2,1-2H3.
What are the key properties of 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine?
1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine has a molecular weight of 347.85 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine is sourced from PubChem (CID 120910405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).