1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C19H32IN3O — CID 110964548

IUPAC1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2C)CCOCC1)NC(C)(C)C.I
InChIInChI=1S/C19H31N3O.HI/c1-15-8-6-7-9-16(15)19(10-12-23-13-11-19)14-21-17(20-5)22-18(2,3)4;/h6-9H,10-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyUDLAPOTXCIPQSI-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.62
Rot. Bonds3

About 1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 110964548) has the molecular formula C19H32IN3O and a molecular weight of 445.39 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID110964548
Molecular FormulaC19H32IN3O
Molecular Weight445.39 g/mol
Exact Mass445.16
IUPAC Name1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2C)CCOCC1)NC(C)(C)C.I
InChIInChI=1S/C19H31N3O.HI/c1-15-8-6-7-9-16(15)19(10-12-23-13-11-19)14-21-17(20-5)22-18(2,3)4;/h6-9H,10-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyUDLAPOTXCIPQSI-UHFFFAOYSA-N
XLogP3.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385075
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
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-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627811
1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111944804
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111534641
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111410658
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954601
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 1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 110964548) is 1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is C/N=C(/NCC1(c2ccccc2C)CCOCC1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is UDLAPOTXCIPQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O.HI/c1-15-8-6-7-9-16(15)19(10-12-23-13-11-19)14-21-17(20-5)22-18(2,3)4;/h6-9H,10-14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110964548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).