2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide

C16H27BrIN3O2 — CID 110966081

IUPAC2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NC(C)(C)C.I
InChIInChI=1S/C16H26BrN3O2.HI/c1-7-18-15(20-16(2,3)4)19-10-11-8-12(17)14(22-6)13(9-11)21-5;/h8-9H,7,10H2,1-6H3,(H2,18,19,20);1H
InChIKeyIOMWYGIQZBWBLO-UHFFFAOYSA-N
MW500.22 g/mol
LogP3.94
Rot. Bonds5

About 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide (PubChem CID 110966081) has the molecular formula C16H27BrIN3O2 and a molecular weight of 500.22 g/mol. Its IUPAC name is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
PubChem CID110966081
Molecular FormulaC16H27BrIN3O2
Molecular Weight500.22 g/mol
Exact Mass499.03
IUPAC Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NC(C)(C)C.I
InChIInChI=1S/C16H26BrN3O2.HI/c1-7-18-15(20-16(2,3)4)19-10-11-8-12(17)14(22-6)13(9-11)21-5;/h8-9H,7,10H2,1-6H3,(H2,18,19,20);1H
InChIKeyIOMWYGIQZBWBLO-UHFFFAOYSA-N
XLogP3.94
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.22
LogP ≤ 53.94
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 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;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-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849859
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111944526
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961714
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110991495
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904817
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111605617
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892995
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715590
N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111376848
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965724
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 91642147

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide (CID 110966081) is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NC(C)(C)C.I.
What is the InChIKey of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
The InChIKey is IOMWYGIQZBWBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2.HI/c1-7-18-15(20-16(2,3)4)19-10-11-8-12(17)14(22-6)13(9-11)21-5;/h8-9H,7,10H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide has a molecular weight of 500.22 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110966081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).