4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid

C23H31N3O2 — CID 67079062

IUPAC4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid
SMILESCCCCC(c1ccccc1)(C(N)c1ccc(C(=O)O)cc1)N1CCNCC1
InChIInChI=1S/C23H31N3O2/c1-2-3-13-23(20-7-5-4-6-8-20,26-16-14-25-15-17-26)21(24)18-9-11-19(12-10-18)22(27)28/h4-12,21,25H,2-3,13-17,24H2,1H3,(H,27,28)
InChIKeyQSPRWUKZSPENET-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.38
Rot. Bonds8

About 4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid

4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid (PubChem CID 67079062) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid.

Molecular Properties

Compound Name4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid
PubChem CID67079062
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid
SMILESCCCCC(c1ccccc1)(C(N)c1ccc(C(=O)O)cc1)N1CCNCC1
InChIInChI=1S/C23H31N3O2/c1-2-3-13-23(20-7-5-4-6-8-20,26-16-14-25-15-17-26)21(24)18-9-11-19(12-10-18)22(27)28/h4-12,21,25H,2-3,13-17,24H2,1H3,(H,27,28)
InChIKeyQSPRWUKZSPENET-UHFFFAOYSA-N
XLogP3.38
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid?
The IUPAC name of 4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid (CID 67079062) is 4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid.
What is the SMILES notation for 4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid?
The canonical SMILES for 4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid is CCCCC(c1ccccc1)(C(N)c1ccc(C(=O)O)cc1)N1CCNCC1.
What is the InChIKey of 4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid?
The InChIKey is QSPRWUKZSPENET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-2-3-13-23(20-7-5-4-6-8-20,26-16-14-25-15-17-26)21(24)18-9-11-19(12-10-18)22(27)28/h4-12,21,25H,2-3,13-17,24H2,1H3,(H,27,28).
What are the key properties of 4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid?
4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid has a molecular weight of 381.52 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2-phenyl-2-piperazin-1-ylhexyl)benzoic acid is sourced from PubChem (CID 67079062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).