3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid

C17H18ClN3O2 — CID 122028627

IUPAC3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIInChI=1S/C17H18ClN3O2/c18-15-4-5-16(19-11-15)21-8-6-20(7-9-21)12-13-2-1-3-14(10-13)17(22)23/h1-5,10-11H,6-9,12H2,(H,22,23)
InChIKeyILFUHMPDVKQHAW-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.76
Rot. Bonds4

About 3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid

3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 122028627) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID122028627
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIInChI=1S/C17H18ClN3O2/c18-15-4-5-16(19-11-15)21-8-6-20(7-9-21)12-13-2-1-3-14(10-13)17(22)23/h1-5,10-11H,6-9,12H2,(H,22,23)
InChIKeyILFUHMPDVKQHAW-UHFFFAOYSA-N
XLogP2.76
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride
CID 154894733
N-[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 122157779
3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 55988850
6-(4-benzylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 109159539
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 174565375
3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028664
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 122029349
6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 122052717
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
6-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053320

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid (CID 122028627) is 3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCN(c3ccc(Cl)cn3)CC2)c1.
What is the InChIKey of 3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is ILFUHMPDVKQHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-15-4-5-16(19-11-15)21-8-6-20(7-9-21)12-13-2-1-3-14(10-13)17(22)23/h1-5,10-11H,6-9,12H2,(H,22,23).
What are the key properties of 3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid?
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 331.80 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).