N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

C16H24FN3O — CID 6467378

IUPACN-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H24FN3O/c1-2-3-8-18-16(21)20-11-9-19(10-12-20)13-14-4-6-15(17)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,18,21)
InChIKeyGRUJVHAPBLHDMT-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.45
Rot. Bonds5

About N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 6467378) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID6467378
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC NameN-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H24FN3O/c1-2-3-8-18-16(21)20-11-9-19(10-12-20)13-14-4-6-15(17)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,18,21)
InChIKeyGRUJVHAPBLHDMT-UHFFFAOYSA-N
XLogP2.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.45
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 N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 6467378) is N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is CCCCNC(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is GRUJVHAPBLHDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-2-3-8-18-16(21)20-11-9-19(10-12-20)13-14-4-6-15(17)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,18,21).
What are the key properties of N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 293.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 6467378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).