N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

C14H20BrFIN3 — CID 111045773

IUPACN'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/Cc2cc(F)ccc2Br)C1.I
InChIInChI=1S/C14H19BrFN3.HI/c1-10-3-2-6-19(9-10)14(17)18-8-11-7-12(16)4-5-13(11)15;/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,18);1H
InChIKeyVNKAJEPAYHOACO-UHFFFAOYSA-N
MW456.14 g/mol
LogP3.75
Rot. Bonds2

About N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111045773) has the molecular formula C14H20BrFIN3 and a molecular weight of 456.14 g/mol. Its IUPAC name is N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111045773
Molecular FormulaC14H20BrFIN3
Molecular Weight456.14 g/mol
Exact Mass454.99
IUPAC NameN'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/Cc2cc(F)ccc2Br)C1.I
InChIInChI=1S/C14H19BrFN3.HI/c1-10-3-2-6-19(9-10)14(17)18-8-11-7-12(16)4-5-13(11)15;/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,18);1H
InChIKeyVNKAJEPAYHOACO-UHFFFAOYSA-N
XLogP3.75
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.14
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2,4-dimethylphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111051628
N'-[(2-hydroxy-3-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111099970
N'-[(2,3-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045848
N'-[(2,5-dimethylfuran-3-yl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111813204
N'-[(2-ethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111044308
N'-[(3-chloro-4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045706
N'-[(2,5-dibromophenyl)methyl]azetidine-1-carboximidamide
CID 122095446
N'-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111036311
N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111053491
2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine
CID 110029810
N'-(furan-2-ylmethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111022379
3-methyl-N'-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111037394

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111045773) is N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is CC1CCCN(/C(N)=N/Cc2cc(F)ccc2Br)C1.I.
What is the InChIKey of N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is VNKAJEPAYHOACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3.HI/c1-10-3-2-6-19(9-10)14(17)18-8-11-7-12(16)4-5-13(11)15;/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,18);1H.
What are the key properties of N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 456.14 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111045773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).