2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine

C16H26BrN3O — CID 111782670

IUPAC2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Br)cc1C)NCCCOCC
InChIInChI=1S/C16H26BrN3O/c1-4-18-16(19-9-6-10-21-5-2)20-12-14-7-8-15(17)11-13(14)3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,18,19,20)
InChIKeyHXQDZHXHLAJBHL-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.24
Rot. Bonds8

About 2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine

2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 111782670) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID111782670
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC Name2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Br)cc1C)NCCCOCC
InChIInChI=1S/C16H26BrN3O/c1-4-18-16(19-9-6-10-21-5-2)20-12-14-7-8-15(17)11-13(14)3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,18,19,20)
InChIKeyHXQDZHXHLAJBHL-UHFFFAOYSA-N
XLogP3.24
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.24
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'}

Analyze 2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine 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-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221990
2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223558
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111604367
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111763357
1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111945189
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207
2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111790453
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360023
1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111360555
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644319
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111223669

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (CID 111782670) is 2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\Cc1ccc(Br)cc1C)NCCCOCC.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is HXQDZHXHLAJBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-4-18-16(19-9-6-10-21-5-2)20-12-14-7-8-15(17)11-13(14)3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 356.31 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111782670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).