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

C16H25N3O — CID 111478585

IUPAC1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(\NC)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C16H25N3O/c1-12-6-8-13(9-7-12)15-14(5-4-10-20-15)11-19-16(17-2)18-3/h6-9,14-15H,4-5,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyRUXKWXMAUMOKCR-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.26
Rot. Bonds3

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

1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 111478585) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
PubChem CID111478585
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(\NC)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C16H25N3O/c1-12-6-8-13(9-7-12)15-14(5-4-10-20-15)11-19-16(17-2)18-3/h6-9,14-15H,4-5,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyRUXKWXMAUMOKCR-UHFFFAOYSA-N
XLogP2.26
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.26
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-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987232
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620436
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111620524
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620039
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620168
tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111620731
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111620525
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111791543

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 111478585) is 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is C/N=C(\NC)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The InChIKey is RUXKWXMAUMOKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12-6-8-13(9-7-12)15-14(5-4-10-20-15)11-19-16(17-2)18-3/h6-9,14-15H,4-5,10-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine has a molecular weight of 275.40 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 111478585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).