2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

C20H33N3O — CID 111000615

IUPAC2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESC/N=C(/NCC1(c2ccccc2C)CCOCC1)NC(C)C(C)C
InChIInChI=1S/C20H33N3O/c1-15(2)17(4)23-19(21-5)22-14-20(10-12-24-13-11-20)18-9-7-6-8-16(18)3/h6-9,15,17H,10-14H2,1-5H3,(H2,21,22,23)
InChIKeyNKSZMULQWREFRT-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.25
Rot. Bonds5

About 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111000615) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111000615
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESC/N=C(/NCC1(c2ccccc2C)CCOCC1)NC(C)C(C)C
InChIInChI=1S/C20H33N3O/c1-15(2)17(4)23-19(21-5)22-14-20(10-12-24-13-11-20)18-9-7-6-8-16(18)3/h6-9,15,17H,10-14H2,1-5H3,(H2,21,22,23)
InChIKeyNKSZMULQWREFRT-UHFFFAOYSA-N
XLogP3.25
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110964548
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627811
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585879
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111682676
1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111944804
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111900422
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394339
N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385075
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 109429131

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111000615) is 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is C/N=C(/NCC1(c2ccccc2C)CCOCC1)NC(C)C(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is NKSZMULQWREFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-15(2)17(4)23-19(21-5)22-14-20(10-12-24-13-11-20)18-9-7-6-8-16(18)3/h6-9,15,17H,10-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 331.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111000615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).