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

C16H21N5O2 — CID 111983023

IUPAC2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCc1noc(C)n1
InChIInChI=1S/C16H21N5O2/c1-4-9-22-14-8-6-5-7-13(14)10-18-16(17-3)19-11-15-20-12(2)23-21-15/h4-8H,1,9-11H2,2-3H3,(H2,17,18,19)
InChIKeyQPQBZARQRMKOHM-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.81
Rot. Bonds7

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

2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111983023) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111983023
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCc1noc(C)n1
InChIInChI=1S/C16H21N5O2/c1-4-9-22-14-8-6-5-7-13(14)10-18-16(17-3)19-11-15-20-12(2)23-21-15/h4-8H,1,9-11H2,2-3H3,(H2,17,18,19)
InChIKeyQPQBZARQRMKOHM-UHFFFAOYSA-N
XLogP1.81
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111980529
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556301
2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556033
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555719
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111602061
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556700
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
2-methyl-1-(2-methylsulfonylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555251

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111983023) is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N/C)NCc1noc(C)n1.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is QPQBZARQRMKOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-4-9-22-14-8-6-5-7-13(14)10-18-16(17-3)19-11-15-20-12(2)23-21-15/h4-8H,1,9-11H2,2-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 315.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111983023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).