N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide

C13H17BrFN3O — CID 115177804

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide
SMILESCN1CCNCC1C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFN3O/c1-18-5-4-16-8-12(18)13(19)17-7-9-6-10(14)2-3-11(9)15/h2-3,6,12,16H,4-5,7-8H2,1H3,(H,17,19)
InChIKeyACEMMNRZOIYTIO-UHFFFAOYSA-N
MW330.20 g/mol
LogP1.11
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide (PubChem CID 115177804) has the molecular formula C13H17BrFN3O and a molecular weight of 330.20 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide
PubChem CID115177804
Molecular FormulaC13H17BrFN3O
Molecular Weight330.20 g/mol
Exact Mass329.05
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide
SMILESCN1CCNCC1C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFN3O/c1-18-5-4-16-8-12(18)13(19)17-7-9-6-10(14)2-3-11(9)15/h2-3,6,12,16H,4-5,7-8H2,1H3,(H,17,19)
InChIKeyACEMMNRZOIYTIO-UHFFFAOYSA-N
XLogP1.11
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-dimethylphenyl)methyl]-1-methylpiperazine-2-carboxamide
CID 115177796
1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 47162787
N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 115171561
N-[(2-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxamide
CID 115177811
N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide
CID 80980336
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluorobenzamide
CID 46460791
N-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 115159517
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 116677377
N-[(5-bromo-2-fluorophenyl)methyl]-2-piperidin-4-yloxyacetamide
CID 63875885
1-[(5-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
CID 47176805
(2R)-N-[(2-fluoro-5-methylphenyl)methyl]-1-[(3S)-piperidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 138479633

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide (CID 115177804) is N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide is CN1CCNCC1C(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide?
The InChIKey is ACEMMNRZOIYTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O/c1-18-5-4-16-8-12(18)13(19)17-7-9-6-10(14)2-3-11(9)15/h2-3,6,12,16H,4-5,7-8H2,1H3,(H,17,19).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide has a molecular weight of 330.20 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide is sourced from PubChem (CID 115177804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).