4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid

C14H19ClN2O2 — CID 63082675

IUPAC4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid
SMILESCC(C)N1CCN(c2cc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C14H19ClN2O2/c1-10(2)16-5-7-17(8-6-16)13-9-11(15)3-4-12(13)14(18)19/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)
InChIKeySKRMESWKHHJLEY-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.57
Rot. Bonds3

About 4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid

4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid (PubChem CID 63082675) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid
PubChem CID63082675
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid
SMILESCC(C)N1CCN(c2cc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C14H19ClN2O2/c1-10(2)16-5-7-17(8-6-16)13-9-11(15)3-4-12(13)14(18)19/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)
InChIKeySKRMESWKHHJLEY-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

1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine
CID 114846416
4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid
CID 63083188
6-methyl-4-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81232217
4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid
CID 79687235
(4-chloro-2-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039260
5-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide
CID 62492919
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
2,4-dichloro-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112502708
(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propanamide
CID 8591101
4-chloro-2-pyrrolidin-1-ylbenzamide
CID 175755085
2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid
CID 60989507
2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid?
The IUPAC name of 4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid (CID 63082675) is 4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid is CC(C)N1CCN(c2cc(Cl)ccc2C(=O)O)CC1.
What is the InChIKey of 4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid?
The InChIKey is SKRMESWKHHJLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10(2)16-5-7-17(8-6-16)13-9-11(15)3-4-12(13)14(18)19/h3-4,9-10H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid?
4-chloro-2-(4-propan-2-ylpiperazin-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 4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 63082675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).