N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide

C15H21F2N3O — CID 113103949

IUPACN-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2c(F)cccc2F)CC1
InChIInChI=1S/C15H21F2N3O/c1-2-3-7-18-15(21)20-10-8-19(9-11-20)14-12(16)5-4-6-13(14)17/h4-6H,2-3,7-11H2,1H3,(H,18,21)
InChIKeyBMNWIJJQEAEQQP-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.60
Rot. Bonds4

About N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide

N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide (PubChem CID 113103949) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide
PubChem CID113103949
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC NameN-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2c(F)cccc2F)CC1
InChIInChI=1S/C15H21F2N3O/c1-2-3-7-18-15(21)20-10-8-19(9-11-20)14-12(16)5-4-6-13(14)17/h4-6H,2-3,7-11H2,1H3,(H,18,21)
InChIKeyBMNWIJJQEAEQQP-UHFFFAOYSA-N
XLogP2.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.60
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

N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
N-butylaziridine-1-carboxamide
CID 55206947
4-(2,6-difluorophenyl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103755
N-butan-2-yl-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113104407
4-(3-aminophenyl)-N-butylpiperazine-1-carboxamide
CID 43461735
N-butyl-4-(2-chlorophenyl)piperazine-1-carboxamide
CID 3398224
N-[2-(3-chlorophenyl)ethyl]-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113111009
1-[4-(2,6-difluorophenyl)piperazin-1-yl]propan-1-one
CID 113081212
N-butyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113103875
N-tert-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113110475
4-(3-acetamidophenyl)-N-butylpiperazine-1-carboxamide
CID 113103906
N-butyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 6468080

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide (CID 113103949) is N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2c(F)cccc2F)CC1.
What is the InChIKey of N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide?
The InChIKey is BMNWIJJQEAEQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O/c1-2-3-7-18-15(21)20-10-8-19(9-11-20)14-12(16)5-4-6-13(14)17/h4-6H,2-3,7-11H2,1H3,(H,18,21).
What are the key properties of N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide?
N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide has a molecular weight of 297.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113103949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).