1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine

C18H18ClN3O — CID 120767778

IUPAC1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine
SMILESClc1oc2ccccc2c1CN1CCNCC1c1cccnc1
InChIInChI=1S/C18H18ClN3O/c19-18-15(14-5-1-2-6-17(14)23-18)12-22-9-8-21-11-16(22)13-4-3-7-20-10-13/h1-7,10,16,21H,8-9,11-12H2
InChIKeyKTUDNIBOORGVIL-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.63
Rot. Bonds3

About 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine

1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine (PubChem CID 120767778) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine.

Molecular Properties

Compound Name1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine
PubChem CID120767778
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine
SMILESClc1oc2ccccc2c1CN1CCNCC1c1cccnc1
InChIInChI=1S/C18H18ClN3O/c19-18-15(14-5-1-2-6-17(14)23-18)12-22-9-8-21-11-16(22)13-4-3-7-20-10-13/h1-7,10,16,21H,8-9,11-12H2
InChIKeyKTUDNIBOORGVIL-UHFFFAOYSA-N
XLogP3.63
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzofuran-2-ylmethyl)-2-pyridin-3-ylpiperazine
CID 120767732
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078
1-[(2,6-dimethylphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754734
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
1-[(4-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120755894
7-chloro-8-[(2-pyridin-3-ylpiperazin-1-yl)methyl]quinoline
CID 120755794
2-pyridin-3-yl-1-(pyridin-2-ylmethyl)piperazine;hydrochloride
CID 120768365
1-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120754425
5-methyl-2-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-oxazole;dihydrochloride
CID 120754848
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
1-[(2-bromophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755094
1-[(3-chlorothiophen-2-yl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120846434

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine?
The IUPAC name of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine (CID 120767778) is 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine.
What is the SMILES notation for 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine?
The canonical SMILES for 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine is Clc1oc2ccccc2c1CN1CCNCC1c1cccnc1.
What is the InChIKey of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine?
The InChIKey is KTUDNIBOORGVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c19-18-15(14-5-1-2-6-17(14)23-18)12-22-9-8-21-11-16(22)13-4-3-7-20-10-13/h1-7,10,16,21H,8-9,11-12H2.
What are the key properties of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine?
1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine has a molecular weight of 327.81 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine is sourced from PubChem (CID 120767778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).