3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid

C19H21ClN2O2 — CID 70423359

IUPAC3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid
SMILESCN1CCN(c2cc(Cl)ccc2Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C19H21ClN2O2/c1-21-7-9-22(10-8-21)18-13-17(20)6-5-15(18)11-14-3-2-4-16(12-14)19(23)24/h2-6,12-13H,7-11H2,1H3,(H,23,24)
InChIKeyBYHSYWOTNQEVTG-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.38
Rot. Bonds4

About 3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid

3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid (PubChem CID 70423359) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid
PubChem CID70423359
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid
SMILESCN1CCN(c2cc(Cl)ccc2Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C19H21ClN2O2/c1-21-7-9-22(10-8-21)18-13-17(20)6-5-15(18)11-14-3-2-4-16(12-14)19(23)24/h2-6,12-13H,7-11H2,1H3,(H,23,24)
InChIKeyBYHSYWOTNQEVTG-UHFFFAOYSA-N
XLogP3.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 114845158
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid
CID 69096840
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid
CID 70956003
3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 122034723
3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid
CID 19777987
benzoic acid;1,4-dimethylpiperazine
CID 166460840
3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 70046129

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid (CID 70423359) is 3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid is CN1CCN(c2cc(Cl)ccc2Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid?
The InChIKey is BYHSYWOTNQEVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-21-7-9-22(10-8-21)18-13-17(20)6-5-15(18)11-14-3-2-4-16(12-14)19(23)24/h2-6,12-13H,7-11H2,1H3,(H,23,24).
What are the key properties of 3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid?
3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid has a molecular weight of 344.84 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid is sourced from PubChem (CID 70423359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).