3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate

C17H17ClN3O2- — CID 156641365

IUPAC3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate
SMILESO=C([O-])c1ccc(CN2CCN(c3ccncc3)CC2)c(Cl)c1
InChIInChI=1S/C17H18ClN3O2/c18-16-11-13(17(22)23)1-2-14(16)12-20-7-9-21(10-8-20)15-3-5-19-6-4-15/h1-6,11H,7-10,12H2,(H,22,23)/p-1
InChIKeyLWAUPECBRQYPKR-UHFFFAOYSA-M
MW330.80 g/mol
LogP1.42
Rot. Bonds4

About 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate

3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate (PubChem CID 156641365) has the molecular formula C17H17ClN3O2- and a molecular weight of 330.80 g/mol. Its IUPAC name is 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate
PubChem CID156641365
Molecular FormulaC17H17ClN3O2-
Molecular Weight330.80 g/mol
Exact Mass330.10
IUPAC Name3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate
SMILESO=C([O-])c1ccc(CN2CCN(c3ccncc3)CC2)c(Cl)c1
InChIInChI=1S/C17H18ClN3O2/c18-16-11-13(17(22)23)1-2-14(16)12-20-7-9-21(10-8-20)15-3-5-19-6-4-15/h1-6,11H,7-10,12H2,(H,22,23)/p-1
InChIKeyLWAUPECBRQYPKR-UHFFFAOYSA-M
XLogP1.42
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(4-bromo-2-chlorophenyl)methyl]piperazin-1-yl]benzamide
CID 86969627
(4-pyridin-4-ylpiperazin-1-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 74234746
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-indole-5-carboxylic acid
CID 156898016
2-amino-1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]ethanone
CID 117425550
3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
(3-chloro-4-methylphenyl)-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 59278521
1-[(4,6-dichloro-3-pyridinyl)methyl]-4-phenylpiperazine
CID 116518761
3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
CID 166594026
methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
CID 67335502

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate (CID 156641365) is 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate is O=C([O-])c1ccc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate?
The InChIKey is LWAUPECBRQYPKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18ClN3O2/c18-16-11-13(17(22)23)1-2-14(16)12-20-7-9-21(10-8-20)15-3-5-19-6-4-15/h1-6,11H,7-10,12H2,(H,22,23)/p-1.
What are the key properties of 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate?
3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate has a molecular weight of 330.80 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 156641365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).