1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide

C16H25BrIN3O — CID 111391340

IUPAC1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1cccc(Br)c1.I
InChIInChI=1S/C16H24BrN3O.HI/c1-18-16(19-8-3-9-21-12-13-6-7-13)20-11-14-4-2-5-15(17)10-14;/h2,4-5,10,13H,3,6-9,11-12H2,1H3,(H2,18,19,20);1H
InChIKeyUXDUCVORSROHCX-UHFFFAOYSA-N
MW482.20 g/mol
LogP3.55
Rot. Bonds8

About 1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111391340) has the molecular formula C16H25BrIN3O and a molecular weight of 482.20 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111391340
Molecular FormulaC16H25BrIN3O
Molecular Weight482.20 g/mol
Exact Mass481.02
IUPAC Name1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1cccc(Br)c1.I
InChIInChI=1S/C16H24BrN3O.HI/c1-18-16(19-8-3-9-21-12-13-6-7-13)20-11-14-4-2-5-15(17)10-14;/h2,4-5,10,13H,3,6-9,11-12H2,1H3,(H2,18,19,20);1H
InChIKeyUXDUCVORSROHCX-UHFFFAOYSA-N
XLogP3.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.20
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;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-[3-(cyclopropylmethoxy)propyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111390660
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404890
1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111240143
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201013
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642753
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391627
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644374
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111831892
1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111391698
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111393311

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111391340) is 1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCc1cccc(Br)c1.I.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is UXDUCVORSROHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O.HI/c1-18-16(19-8-3-9-21-12-13-6-7-13)20-11-14-4-2-5-15(17)10-14;/h2,4-5,10,13H,3,6-9,11-12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 482.20 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111391340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).