2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

C20H29N5O2 — CID 111556033

IUPAC2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCCc1nc(C(C)C)no1
InChIInChI=1S/C20H29N5O2/c1-5-13-26-17-10-7-6-9-16(17)14-23-20(21-4)22-12-8-11-18-24-19(15(2)3)25-27-18/h5-7,9-10,15H,1,8,11-14H2,2-4H3,(H2,21,22,23)
InChIKeyYEICIKCEXVQJBN-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.06
Rot. Bonds10

About 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111556033) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111556033
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCCc1nc(C(C)C)no1
InChIInChI=1S/C20H29N5O2/c1-5-13-26-17-10-7-6-9-16(17)14-23-20(21-4)22-12-8-11-18-24-19(15(2)3)25-27-18/h5-7,9-10,15H,1,8,11-14H2,2-4H3,(H2,21,22,23)
InChIKeyYEICIKCEXVQJBN-UHFFFAOYSA-N
XLogP3.06
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555386
2-methyl-1-(3-phenylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111198454
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111230955
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111230954
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111983023
2-methyl-1-(4-phenylbutan-2-yl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111172186
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111131513
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556301
2-methyl-1-(2-phenylsulfanylethyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111372550
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554330

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111556033) is 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N/C)NCCCc1nc(C(C)C)no1.
What is the InChIKey of 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is YEICIKCEXVQJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-5-13-26-17-10-7-6-9-16(17)14-23-20(21-4)22-12-8-11-18-24-19(15(2)3)25-27-18/h5-7,9-10,15H,1,8,11-14H2,2-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 371.49 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111556033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).