1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide

C18H27BrFIN4 — CID 111978459

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1F)NC1CC2CCCC(C1)N2C.I
InChIInChI=1S/C18H26BrFN4.HI/c1-21-18(22-11-12-6-7-13(19)8-17(12)20)23-14-9-15-4-3-5-16(10-14)24(15)2;/h6-8,14-16H,3-5,9-11H2,1-2H3,(H2,21,22,23);1H
InChIKeyLWGWWILGUUGNOV-UHFFFAOYSA-N
MW525.25 g/mol
LogP3.89
Rot. Bonds3

About 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide

1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide (PubChem CID 111978459) has the molecular formula C18H27BrFIN4 and a molecular weight of 525.25 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
PubChem CID111978459
Molecular FormulaC18H27BrFIN4
Molecular Weight525.25 g/mol
Exact Mass524.04
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1F)NC1CC2CCCC(C1)N2C.I
InChIInChI=1S/C18H26BrFN4.HI/c1-21-18(22-11-12-6-7-13(19)8-17(12)20)23-14-9-15-4-3-5-16(10-14)24(15)2;/h6-8,14-16H,3-5,9-11H2,1-2H3,(H2,21,22,23);1H
InChIKeyLWGWWILGUUGNOV-UHFFFAOYSA-N
XLogP3.89
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.25
LogP ≤ 53.89
H-Bond Donors ≤ 52
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'}

Analyze 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;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

1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111978183
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 111978544
1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
CID 110934267
1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine
CID 111547191
1-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916086
N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 114842413
1-cyclopentyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111779634
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548459
1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934926
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111977410
1-cyclohexyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111546661
N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 103793219

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide (CID 111978459) is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide is C/N=C(\NCc1ccc(Br)cc1F)NC1CC2CCCC(C1)N2C.I.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide?
The InChIKey is LWGWWILGUUGNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrFN4.HI/c1-21-18(22-11-12-6-7-13(19)8-17(12)20)23-14-9-15-4-3-5-16(10-14)24(15)2;/h6-8,14-16H,3-5,9-11H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide?
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide has a molecular weight of 525.25 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111978459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).