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

C14H27N5O — CID 111173481

IUPAC2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCc1nc(C)no1)NC(C)CCCC(C)C
InChIInChI=1S/C14H27N5O/c1-10(2)7-6-8-11(3)17-14(15-5)16-9-13-18-12(4)19-20-13/h10-11H,6-9H2,1-5H3,(H2,15,16,17)
InChIKeyWRIXVEDFFQMWOB-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.26
Rot. Bonds7

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

2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (PubChem CID 111173481) has the molecular formula C14H27N5O and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
PubChem CID111173481
Molecular FormulaC14H27N5O
Molecular Weight281.40 g/mol
Exact Mass281.22
IUPAC Name2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCc1nc(C)no1)NC(C)CCCC(C)C
InChIInChI=1S/C14H27N5O/c1-10(2)7-6-8-11(3)17-14(15-5)16-9-13-18-12(4)19-20-13/h10-11H,6-9H2,1-5H3,(H2,15,16,17)
InChIKeyWRIXVEDFFQMWOB-UHFFFAOYSA-N
XLogP2.26
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.26
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-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111203557
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942914
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126018
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111943507
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111692130
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943506
2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111579813
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 110998760
1-(2-ethylbutyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111891024
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111772785
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111002396
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626320

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (CID 111173481) is 2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is C/N=C(/NCc1nc(C)no1)NC(C)CCCC(C)C.
What is the InChIKey of 2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The InChIKey is WRIXVEDFFQMWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O/c1-10(2)7-6-8-11(3)17-14(15-5)16-9-13-18-12(4)19-20-13/h10-11H,6-9H2,1-5H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine has a molecular weight of 281.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111173481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).