2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

C21H33N5O2 — CID 111981647

IUPAC2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NCc1ccc(C)cc1OC(C)(C)C
InChIInChI=1S/C21H33N5O2/c1-14(2)19-25-18(28-26-19)10-11-23-20(22-7)24-13-16-9-8-15(3)12-17(16)27-21(4,5)6/h8-9,12,14H,10-11,13H2,1-7H3,(H2,22,23,24)
InChIKeyXVKAGEOVPMWXMG-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.59
Rot. Bonds7

About 2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111981647) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111981647
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NCc1ccc(C)cc1OC(C)(C)C
InChIInChI=1S/C21H33N5O2/c1-14(2)19-25-18(28-26-19)10-11-23-20(22-7)24-13-16-9-8-15(3)12-17(16)27-21(4,5)6/h8-9,12,14H,10-11,13H2,1-7H3,(H2,22,23,24)
InChIKeyXVKAGEOVPMWXMG-UHFFFAOYSA-N
XLogP3.59
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.59
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'}

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Related Compounds

1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111388392
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 110052228
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111554343
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554330
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554173
2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556033
1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111111951
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111554859
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554649
1-(2-methoxyethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554184
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554362
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981653

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111981647) is 2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is C/N=C(\NCCc1nc(C(C)C)no1)NCc1ccc(C)cc1OC(C)(C)C.
What is the InChIKey of 2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is XVKAGEOVPMWXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-14(2)19-25-18(28-26-19)10-11-23-20(22-7)24-13-16-9-8-15(3)12-17(16)27-21(4,5)6/h8-9,12,14H,10-11,13H2,1-7H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111981647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).