2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid

C18H17ClN2O3 — CID 649874

IUPAC2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H17ClN2O3/c19-13-4-3-5-14(12-13)20-8-10-21(11-9-20)17(22)15-6-1-2-7-16(15)18(23)24/h1-7,12H,8-11H2,(H,23,24)
InChIKeyZEXMAJYUENLTBN-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.00
Rot. Bonds3

About 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid

2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 649874) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid
PubChem CID649874
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H17ClN2O3/c19-13-4-3-5-14(12-13)20-8-10-21(11-9-20)17(22)15-6-1-2-7-16(15)18(23)24/h1-7,12H,8-11H2,(H,23,24)
InChIKeyZEXMAJYUENLTBN-UHFFFAOYSA-N
XLogP3.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4'-Chlorophthalanilic acid
CID 238009
N-(3-Chlorophenyl)phthalamic acid
CID 221873
3'-Chloro-4'-methylphthalanilic acid
CID 295154
2-(4-Phenylpiperazine-1-carbonyl)benzoic acid
CID 710257
4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid
CID 139989174
2'-Chlorophthalanilic acid
CID 233858
2-((3-Chloro-2-methylphenyl)carbamoyl)benzoic acid
CID 295155
2-{[4-(2-Chlorobenzoyl)piperazin-1-yl]carbonyl}benzoic acid
CID 2050560
2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid
CID 145965008
2-[(4-Acetyl-3-ethyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid
CID 145976380
3-[4-(4-Chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione
CID 155536717
5-chloro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162649840

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid (CID 649874) is 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is ZEXMAJYUENLTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-13-4-3-5-14(12-13)20-8-10-21(11-9-20)17(22)15-6-1-2-7-16(15)18(23)24/h1-7,12H,8-11H2,(H,23,24).
What are the key properties of 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid?
2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 344.80 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 649874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).