5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid

C14H19ClN2O2 — CID 63604640

IUPAC5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
SMILESCCC1CN(c2ccc(Cl)cc2C(=O)O)CCN1C
InChIInChI=1S/C14H19ClN2O2/c1-3-11-9-17(7-6-16(11)2)13-5-4-10(15)8-12(13)14(18)19/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyNQSBKBNNTQIMSK-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.57
Rot. Bonds3

About 5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid

5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid (PubChem CID 63604640) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
PubChem CID63604640
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
SMILESCCC1CN(c2ccc(Cl)cc2C(=O)O)CCN1C
InChIInChI=1S/C14H19ClN2O2/c1-3-11-9-17(7-6-16(11)2)13-5-4-10(15)8-12(13)14(18)19/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyNQSBKBNNTQIMSK-UHFFFAOYSA-N
XLogP2.57
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 55217516
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540296
2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid
CID 63604256
5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid
CID 114218452
methyl 5-amino-2-(3-ethyl-4-methylpiperazin-1-yl)benzoate
CID 63604074
2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592
3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
CID 63620501
5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784714
5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid
CID 13078635
[2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine
CID 63605516
4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid
CID 79687235

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid (CID 63604640) is 5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid is CCC1CN(c2ccc(Cl)cc2C(=O)O)CCN1C.
What is the InChIKey of 5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is NQSBKBNNTQIMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-3-11-9-17(7-6-16(11)2)13-5-4-10(15)8-12(13)14(18)19/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid?
5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 282.77 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 63604640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).