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

C19H29N5O — CID 111781487

IUPAC2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NC(C)CCc1ccccc1
InChIInChI=1S/C19H29N5O/c1-14(2)18-23-17(25-24-18)12-13-21-19(20-4)22-15(3)10-11-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H2,20,21,22)
InChIKeyUUSPMVNXUSWOFX-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.92
Rot. Bonds8

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

2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111781487) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111781487
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NC(C)CCc1ccccc1
InChIInChI=1S/C19H29N5O/c1-14(2)18-23-17(25-24-18)12-13-21-19(20-4)22-15(3)10-11-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H2,20,21,22)
InChIKeyUUSPMVNXUSWOFX-UHFFFAOYSA-N
XLogP2.92
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-(4-phenylbutan-2-yl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111172186
2-methyl-1-(3-phenylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111198454
1-(3,3-diphenylpropyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554623
1-(2,3-diphenylpropyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 109389298
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554330
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554260
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554276
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111554088
2-methyl-1-(7-methyloctyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554473
2-methyl-1-(2-methylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554617
1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111111951
N-methyl-3-[2-[[N'-methyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111981396

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111781487) is 2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is C/N=C(\NCCc1nc(C(C)C)no1)NC(C)CCc1ccccc1.
What is the InChIKey of 2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is UUSPMVNXUSWOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-14(2)18-23-17(25-24-18)12-13-21-19(20-4)22-15(3)10-11-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 343.48 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111781487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).