N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide

C15H23BrIN3O — CID 110927914

IUPACN'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C/N=C(\N)N2CCC(C)CC2)cc1Br.I
InChIInChI=1S/C15H22BrN3O.HI/c1-11-5-7-19(8-6-11)15(17)18-10-12-3-4-14(20-2)13(16)9-12;/h3-4,9,11H,5-8,10H2,1-2H3,(H2,17,18);1H
InChIKeyXPNDLAQQOVLAHP-UHFFFAOYSA-N
MW468.18 g/mol
LogP3.62
Rot. Bonds3

About N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide

N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 110927914) has the molecular formula C15H23BrIN3O and a molecular weight of 468.18 g/mol. Its IUPAC name is N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID110927914
Molecular FormulaC15H23BrIN3O
Molecular Weight468.18 g/mol
Exact Mass467.01
IUPAC NameN'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C/N=C(\N)N2CCC(C)CC2)cc1Br.I
InChIInChI=1S/C15H22BrN3O.HI/c1-11-5-7-19(8-6-11)15(17)18-10-12-3-4-14(20-2)13(16)9-12;/h3-4,9,11H,5-8,10H2,1-2H3,(H2,17,18);1H
InChIKeyXPNDLAQQOVLAHP-UHFFFAOYSA-N
XLogP3.62
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.18
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N'-[(3-methoxy-4-methylphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920623
N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676
N'-[[3-(methoxymethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920083
N'-[3-(3,4-dimethoxyphenyl)propyl]-4-methylpiperidine-1-carboximidamide
CID 110921085
N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935470
N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide
CID 110920995
N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920412
2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111095617
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935085
N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211849
N'-[(3-bromo-5-fluorophenyl)methyl]-4-methylpiperidine-1-carboximidamide
CID 110920809

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide (CID 110927914) is N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide is COc1ccc(C/N=C(\N)N2CCC(C)CC2)cc1Br.I.
What is the InChIKey of N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is XPNDLAQQOVLAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O.HI/c1-11-5-7-19(8-6-11)15(17)18-10-12-3-4-14(20-2)13(16)9-12;/h3-4,9,11H,5-8,10H2,1-2H3,(H2,17,18);1H.
What are the key properties of N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 468.18 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110927914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).