1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine

C18H29N3O — CID 110967240

IUPAC1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCOC1c1ccccc1)NC(C)(C)C
InChIInChI=1S/C18H29N3O/c1-18(2,3)21-17(19-4)20-13-15-11-8-12-22-16(15)14-9-6-5-7-10-14/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyRUEKFCHKGZUUMO-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.12
Rot. Bonds3

About 1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine

1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine (PubChem CID 110967240) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
PubChem CID110967240
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCOC1c1ccccc1)NC(C)(C)C
InChIInChI=1S/C18H29N3O/c1-18(2,3)21-17(19-4)20-13-15-11-8-12-22-16(15)14-9-6-5-7-10-14/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyRUEKFCHKGZUUMO-UHFFFAOYSA-N
XLogP3.12
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.12
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-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110979391
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111956986
N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111383507
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111196830
2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111414950
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109410468
2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267893
1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111944560
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111524281
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine (CID 110967240) is 1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine is C/N=C(/NCC1CCCOC1c1ccccc1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The InChIKey is RUEKFCHKGZUUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-18(2,3)21-17(19-4)20-13-15-11-8-12-22-16(15)14-9-6-5-7-10-14/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine?
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine has a molecular weight of 303.45 g/mol, XLogP of 3.12, 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-[(2-phenyloxan-3-yl)methyl]guanidine is sourced from PubChem (CID 110967240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).