2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride

C17H27ClFN3O — CID 70476905

IUPAC2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride
SMILESCN(C)C(=O)N1CCNCC1CCCCc1ccc(F)cc1.Cl
InChIInChI=1S/C17H26FN3O.ClH/c1-20(2)17(22)21-12-11-19-13-16(21)6-4-3-5-14-7-9-15(18)10-8-14;/h7-10,16,19H,3-6,11-13H2,1-2H3;1H
InChIKeyLEGHPAONSMCOFB-UHFFFAOYSA-N
MW343.87 g/mol
LogP2.92
Rot. Bonds5

About 2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride

2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride (PubChem CID 70476905) has the molecular formula C17H27ClFN3O and a molecular weight of 343.87 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride
PubChem CID70476905
Molecular FormulaC17H27ClFN3O
Molecular Weight343.87 g/mol
Exact Mass343.18
IUPAC Name2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride
SMILESCN(C)C(=O)N1CCNCC1CCCCc1ccc(F)cc1.Cl
InChIInChI=1S/C17H26FN3O.ClH/c1-20(2)17(22)21-12-11-19-13-16(21)6-4-3-5-14-7-9-15(18)10-8-14;/h7-10,16,19H,3-6,11-13H2,1-2H3;1H
InChIKeyLEGHPAONSMCOFB-UHFFFAOYSA-N
XLogP2.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.87
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride?
The IUPAC name of 2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride (CID 70476905) is 2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for 2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for 2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride is CN(C)C(=O)N1CCNCC1CCCCc1ccc(F)cc1.Cl.
What is the InChIKey of 2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride?
The InChIKey is LEGHPAONSMCOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O.ClH/c1-20(2)17(22)21-12-11-19-13-16(21)6-4-3-5-14-7-9-15(18)10-8-14;/h7-10,16,19H,3-6,11-13H2,1-2H3;1H.
What are the key properties of 2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride?
2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 343.87 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)butyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 70476905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).