4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid

C24H24ClN3O2 — CID 170329771

IUPAC4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
SMILESNc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C24H24ClN3O2/c25-20-5-1-17(2-6-20)23-10-7-21(26)15-19(23)16-27-11-13-28(14-12-27)22-8-3-18(4-9-22)24(29)30/h1-10,15H,11-14,16,26H2,(H,29,30)
InChIKeyQDJIWHSPFNAGDN-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.61
Rot. Bonds5

About 4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid

4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 170329771) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
PubChem CID170329771
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
SMILESNc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C24H24ClN3O2/c25-20-5-1-17(2-6-20)23-10-7-21(26)15-19(23)16-27-11-13-28(14-12-27)22-8-3-18(4-9-22)24(29)30/h1-10,15H,11-14,16,26H2,(H,29,30)
InChIKeyQDJIWHSPFNAGDN-UHFFFAOYSA-N
XLogP4.61
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid
CID 170329974
benzene;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-sulfonylbenzamide
CID 174652747
4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 70305615
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzenecarboximidamide
CID 59186614
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoic acid
CID 122622774
1-[[2-(4-chlorophenyl)phenyl]methyl]-4-(4-methylphenyl)piperazine
CID 130244404
1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 160831201
N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976472
4-[4-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)phenyl]morpholine
CID 67227304
5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784713
N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976296

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid (CID 170329771) is 4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid is Nc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)O)cc3)CC2)c1.
What is the InChIKey of 4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid?
The InChIKey is QDJIWHSPFNAGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c25-20-5-1-17(2-6-20)23-10-7-21(26)15-19(23)16-27-11-13-28(14-12-27)22-8-3-18(4-9-22)24(29)30/h1-10,15H,11-14,16,26H2,(H,29,30).
What are the key properties of 4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid?
4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 421.93 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 170329771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).