1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine

C18H28BrN3O — CID 111650098

IUPAC1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC1(c2ccccc2Br)CC1
InChIInChI=1S/C18H28BrN3O/c1-3-23-13-7-6-12-21-17(20-2)22-14-18(10-11-18)15-8-4-5-9-16(15)19/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,20,21,22)
InChIKeyKFCOAKSHVWZSKN-UHFFFAOYSA-N
MW382.35 g/mol
LogP3.46
Rot. Bonds9

About 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine (PubChem CID 111650098) has the molecular formula C18H28BrN3O and a molecular weight of 382.35 g/mol. Its IUPAC name is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
PubChem CID111650098
Molecular FormulaC18H28BrN3O
Molecular Weight382.35 g/mol
Exact Mass381.14
IUPAC Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC1(c2ccccc2Br)CC1
InChIInChI=1S/C18H28BrN3O/c1-3-23-13-7-6-12-21-17(20-2)22-14-18(10-11-18)15-8-4-5-9-16(15)19/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,20,21,22)
InChIKeyKFCOAKSHVWZSKN-UHFFFAOYSA-N
XLogP3.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 53.46
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-(3-ethoxypropyl)-2-methylguanidine
CID 111649864
ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111650022
methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111650213
1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111944804
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111650167
1-(3-ethoxypropyl)-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111223283
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111650145
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111836345
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855857
1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111946315
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945221
1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945989

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine (CID 111650098) is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine.
What is the SMILES notation for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The canonical SMILES for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine is CCOCCCCN/C(=N\C)NCC1(c2ccccc2Br)CC1.
What is the InChIKey of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The InChIKey is KFCOAKSHVWZSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O/c1-3-23-13-7-6-12-21-17(20-2)22-14-18(10-11-18)15-8-4-5-9-16(15)19/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine?
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine has a molecular weight of 382.35 g/mol, XLogP of 3.46, 9 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-(4-ethoxybutyl)-2-methylguanidine is sourced from PubChem (CID 111650098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).