1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide

C16H25BrIN3O2 — CID 111978839

IUPAC1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Br)cc1)NC(C)COC1CCOC1.I
InChIInChI=1S/C16H24BrN3O2.HI/c1-12(10-22-15-7-8-21-11-15)20-16(18-2)19-9-13-3-5-14(17)6-4-13;/h3-6,12,15H,7-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyDLDFFWOGSIYWTO-UHFFFAOYSA-N
MW498.20 g/mol
LogP2.93
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide

1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide (PubChem CID 111978839) has the molecular formula C16H25BrIN3O2 and a molecular weight of 498.20 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
PubChem CID111978839
Molecular FormulaC16H25BrIN3O2
Molecular Weight498.20 g/mol
Exact Mass497.02
IUPAC Name1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Br)cc1)NC(C)COC1CCOC1.I
InChIInChI=1S/C16H24BrN3O2.HI/c1-12(10-22-15-7-8-21-11-15)20-16(18-2)19-9-13-3-5-14(17)6-4-13;/h3-6,12,15H,7-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyDLDFFWOGSIYWTO-UHFFFAOYSA-N
XLogP2.93
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.20
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-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

2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
CID 111978849
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
CID 111991066
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine
CID 111978846
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
CID 110058293
4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid
CID 125132997
N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110044736
1-(1-methoxypropan-2-yl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111236701
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237570
N-methyl-1-(oxolan-3-yloxy)propan-2-amine
CID 63556835
methyl 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111234412
1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 110944242

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide (CID 111978839) is 1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Br)cc1)NC(C)COC1CCOC1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide?
The InChIKey is DLDFFWOGSIYWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2.HI/c1-12(10-22-15-7-8-21-11-15)20-16(18-2)19-9-13-3-5-14(17)6-4-13;/h3-6,12,15H,7-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide has a molecular weight of 498.20 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide is sourced from PubChem (CID 111978839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).