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

C20H31N5O3 — CID 111213067

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C(C)C)no1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H31N5O3/c1-14(2)19-24-18(28-25-19)7-6-11-22-20(21-3)23-12-10-15-8-9-16(26-4)17(13-15)27-5/h8-9,13-14H,6-7,10-12H2,1-5H3,(H2,21,22,23)
InChIKeyXUBCDQPZWCSEOT-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.55
Rot. Bonds10

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111213067) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111213067
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C(C)C)no1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H31N5O3/c1-14(2)19-24-18(28-25-19)7-6-11-22-20(21-3)23-12-10-15-8-9-16(26-4)17(13-15)27-5/h8-9,13-14H,6-7,10-12H2,1-5H3,(H2,21,22,23)
InChIKeyXUBCDQPZWCSEOT-UHFFFAOYSA-N
XLogP2.55
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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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-[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-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111213938
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-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111240956
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111554343
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111574111
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
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111131513
1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981792

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111213067) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is C/N=C(\NCCCc1nc(C(C)C)no1)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is XUBCDQPZWCSEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-14(2)19-24-18(28-25-19)7-6-11-22-20(21-3)23-12-10-15-8-9-16(26-4)17(13-15)27-5/h8-9,13-14H,6-7,10-12H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 389.50 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111213067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).