2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

C20H28BrN5O — CID 111981425

IUPAC2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2Br)CC1)NCCc1nc(C(C)C)no1
InChIInChI=1S/C20H28BrN5O/c1-4-22-19(23-12-9-17-25-18(14(2)3)26-27-17)24-13-20(10-11-20)15-7-5-6-8-16(15)21/h5-8,14H,4,9-13H2,1-3H3,(H2,22,23,24)
InChIKeyMHKPCJSCEGGHDL-UHFFFAOYSA-N
MW434.38 g/mol
LogP3.78
Rot. Bonds8

About 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111981425) has the molecular formula C20H28BrN5O and a molecular weight of 434.38 g/mol. Its IUPAC name is 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111981425
Molecular FormulaC20H28BrN5O
Molecular Weight434.38 g/mol
Exact Mass433.15
IUPAC Name2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2Br)CC1)NCCc1nc(C(C)C)no1
InChIInChI=1S/C20H28BrN5O/c1-4-22-19(23-12-9-17-25-18(14(2)3)26-27-17)24-13-20(10-11-20)15-7-5-6-8-16(15)21/h5-8,14H,4,9-13H2,1-3H3,(H2,22,23,24)
InChIKeyMHKPCJSCEGGHDL-UHFFFAOYSA-N
XLogP3.78
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554595
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111649983
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554209
3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111649898
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 109417642
1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111554583
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554226
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554509
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981497
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554585
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111649851

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111981425) is 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is CCN/C(=N\CC1(c2ccccc2Br)CC1)NCCc1nc(C(C)C)no1.
What is the InChIKey of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is MHKPCJSCEGGHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5O/c1-4-22-19(23-12-9-17-25-18(14(2)3)26-27-17)24-13-20(10-11-20)15-7-5-6-8-16(15)21/h5-8,14H,4,9-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 434.38 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111981425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).