1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine

C17H26BrN3O — CID 111649864

IUPAC1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCC1(c2ccccc2Br)CC1
InChIInChI=1S/C17H26BrN3O/c1-3-22-12-6-11-20-16(19-2)21-13-17(9-10-17)14-7-4-5-8-15(14)18/h4-5,7-8H,3,6,9-13H2,1-2H3,(H2,19,20,21)
InChIKeyBNGCFINIXSZEHA-UHFFFAOYSA-N
MW368.32 g/mol
LogP3.07
Rot. Bonds8

About 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine (PubChem CID 111649864) has the molecular formula C17H26BrN3O and a molecular weight of 368.32 g/mol. Its IUPAC name is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
PubChem CID111649864
Molecular FormulaC17H26BrN3O
Molecular Weight368.32 g/mol
Exact Mass367.13
IUPAC Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCC1(c2ccccc2Br)CC1
InChIInChI=1S/C17H26BrN3O/c1-3-22-12-6-11-20-16(19-2)21-13-17(9-10-17)14-7-4-5-8-15(14)18/h4-5,7-8H,3,6,9-13H2,1-2H3,(H2,19,20,21)
InChIKeyBNGCFINIXSZEHA-UHFFFAOYSA-N
XLogP3.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 53.07
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'}

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Related Compounds

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111650098
ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111650022
1-(3-ethoxypropyl)-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111223283
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111836345
methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111650213
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111650145
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111650167
1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111944804
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855857
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401869
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111406142
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111392423

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine (CID 111649864) is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine is CCOCCCN/C(=N\C)NCC1(c2ccccc2Br)CC1.
What is the InChIKey of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The InChIKey is BNGCFINIXSZEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O/c1-3-22-12-6-11-20-16(19-2)21-13-17(9-10-17)14-7-4-5-8-15(14)18/h4-5,7-8H,3,6,9-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine has a molecular weight of 368.32 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111649864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).