1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

C16H31N5O — CID 111809424

IUPAC1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CCc1nc(C(C)C)no1
InChIInChI=1S/C16H31N5O/c1-11(2)7-6-8-13(5)19-16(17)18-10-9-14-20-15(12(3)4)21-22-14/h11-13H,6-10H2,1-5H3,(H3,17,18,19)
InChIKeyQNXVOPWHVNSMFP-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.85
Rot. Bonds9

About 1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111809424) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111809424
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CCc1nc(C(C)C)no1
InChIInChI=1S/C16H31N5O/c1-11(2)7-6-8-13(5)19-16(17)18-10-9-14-20-15(12(3)4)21-22-14/h11-13H,6-10H2,1-5H3,(H3,17,18,19)
InChIKeyQNXVOPWHVNSMFP-UHFFFAOYSA-N
XLogP2.85
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.85
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

1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080266
1-propan-2-yl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809405
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111782351
2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809441
1-ethyl-3-heptan-2-yl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111782095
1-ethyl-3-heptan-2-yl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111782094
1-(6-methylheptan-2-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111814164
1,1-diethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809481
1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
CID 111807391
2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 25220842
2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111809422
1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066866

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111809424) is 1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is CC(C)CCCC(C)N/C(N)=N/CCc1nc(C(C)C)no1.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is QNXVOPWHVNSMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-11(2)7-6-8-13(5)19-16(17)18-10-9-14-20-15(12(3)4)21-22-14/h11-13H,6-10H2,1-5H3,(H3,17,18,19).
What are the key properties of 1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 309.46 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111809424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).