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

C19H29N5O4 — CID 111554343

IUPAC2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H29N5O4/c1-12(2)18-23-16(28-24-18)7-8-21-19(20-3)22-11-13-9-14(25-4)17(27-6)15(10-13)26-5/h9-10,12H,7-8,11H2,1-6H3,(H2,20,21,22)
InChIKeyMHQMCHFPAFAXJB-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.13
Rot. Bonds9

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

2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111554343) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111554343
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H29N5O4/c1-12(2)18-23-16(28-24-18)7-8-21-19(20-3)22-11-13-9-14(25-4)17(27-6)15(10-13)26-5/h9-10,12H,7-8,11H2,1-6H3,(H2,20,21,22)
InChIKeyMHQMCHFPAFAXJB-UHFFFAOYSA-N
XLogP2.13
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554173
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111213067
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-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376536
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111574529
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
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
2-methyl-1-(2-methylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554617
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
1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111111951
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111230955
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111554343) is 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCCc1nc(C(C)C)no1)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is MHQMCHFPAFAXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-12(2)18-23-16(28-24-18)7-8-21-19(20-3)22-11-13-9-14(25-4)17(27-6)15(10-13)26-5/h9-10,12H,7-8,11H2,1-6H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 391.47 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111554343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).