2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

C18H26BrN3O — CID 111650062

IUPAC2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1(c2ccccc2Br)CC1)NCC1CCCO1
InChIInChI=1S/C18H26BrN3O/c1-2-20-17(21-12-14-6-5-11-23-14)22-13-18(9-10-18)15-7-3-4-8-16(15)19/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H2,20,21,22)
InChIKeyVQBZPOMYDUKJCO-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.21
Rot. Bonds6

About 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111650062) has the molecular formula C18H26BrN3O and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111650062
Molecular FormulaC18H26BrN3O
Molecular Weight380.33 g/mol
Exact Mass379.13
IUPAC Name2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1(c2ccccc2Br)CC1)NCC1CCCO1
InChIInChI=1S/C18H26BrN3O/c1-2-20-17(21-12-14-6-5-11-23-14)22-13-18(9-10-18)15-7-3-4-8-16(15)19/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H2,20,21,22)
InChIKeyVQBZPOMYDUKJCO-UHFFFAOYSA-N
XLogP3.21
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111986469
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111650115
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
CID 111649846
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111797954
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111649851
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111649898
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111649983
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111649969
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138219
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 109410345

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (CID 111650062) is 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1(c2ccccc2Br)CC1)NCC1CCCO1.
What is the InChIKey of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is VQBZPOMYDUKJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O/c1-2-20-17(21-12-14-6-5-11-23-14)22-13-18(9-10-18)15-7-3-4-8-16(15)19/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H2,20,21,22).
What are the key properties of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 380.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111650062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).