4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid

C15H21ClN2O2 — CID 69457869

IUPAC4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H21ClN2O2/c16-14-6-4-13(5-7-14)3-1-2-8-17-9-11-18(12-10-17)15(19)20/h4-7H,1-3,8-12H2,(H,19,20)
InChIKeyHPFUMAUBYDOZMP-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.96
Rot. Bonds5

About 4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid

4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid (PubChem CID 69457869) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
PubChem CID69457869
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H21ClN2O2/c16-14-6-4-13(5-7-14)3-1-2-8-17-9-11-18(12-10-17)15(19)20/h4-7H,1-3,8-12H2,(H,19,20)
InChIKeyHPFUMAUBYDOZMP-UHFFFAOYSA-N
XLogP2.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-chlorophenyl)propyl]piperidine-1-carboxylic acid
CID 67084616
4-[3-[3-(3-chlorophenyl)phenyl]propyl]piperazine-1-carboxylic acid
CID 69457440
N-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110115
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid
CID 119134742
4-[2-(4-phenylphenyl)ethyl]piperazine-1-carboxylic acid
CID 69459100
1-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 110608727
1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113074562
4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid
CID 69460127
4-(4-chlorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 55778311
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone;hydrochloride
CID 21275301

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid (CID 69457869) is 4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CCCCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid?
The InChIKey is HPFUMAUBYDOZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c16-14-6-4-13(5-7-14)3-1-2-8-17-9-11-18(12-10-17)15(19)20/h4-7H,1-3,8-12H2,(H,19,20).
What are the key properties of 4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid?
4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid has a molecular weight of 296.80 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69457869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).