1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine

C17H26BrN3O2 — CID 111391627

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCc1cc(Br)ccc1OC
InChIInChI=1S/C17H26BrN3O2/c1-19-17(20-8-3-9-23-12-13-4-5-13)21-11-14-10-15(18)6-7-16(14)22-2/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyWGJRYFGCCLDFQZ-UHFFFAOYSA-N
MW384.32 g/mol
LogP2.94
Rot. Bonds9

About 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine

1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine (PubChem CID 111391627) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
PubChem CID111391627
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCc1cc(Br)ccc1OC
InChIInChI=1S/C17H26BrN3O2/c1-19-17(20-8-3-9-23-12-13-4-5-13)21-11-14-10-15(18)6-7-16(14)22-2/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyWGJRYFGCCLDFQZ-UHFFFAOYSA-N
XLogP2.94
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine 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-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150893
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201013
1-[2-(cyclopropylmethoxy)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763146
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111393311
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111390945
1-[3-(cyclopropylmethoxy)propyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111392788
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228472
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644518
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111644172
1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934926
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 110930286

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine (CID 111391627) is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCC1CC1)NCc1cc(Br)ccc1OC.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The InChIKey is WGJRYFGCCLDFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-19-17(20-8-3-9-23-12-13-4-5-13)21-11-14-10-15(18)6-7-16(14)22-2/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine has a molecular weight of 384.32 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111391627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).