1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine

C24H41N3O2 — CID 111623636

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
SMILESC/N=C(\NCCCCOCCc1ccccc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C24H41N3O2/c1-24(2,3)22-21(13-10-17-29-22)19-27-23(25-4)26-15-8-9-16-28-18-14-20-11-6-5-7-12-20/h5-7,11-12,21-22H,8-10,13-19H2,1-4H3,(H2,25,26,27)
InChIKeyGQJLGAYIUDTNRY-UHFFFAOYSA-N
MW403.61 g/mol
LogP4.03
Rot. Bonds10

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine (PubChem CID 111623636) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
PubChem CID111623636
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
SMILESC/N=C(\NCCCCOCCc1ccccc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C24H41N3O2/c1-24(2,3)22-21(13-10-17-29-22)19-27-23(25-4)26-15-8-9-16-28-18-14-20-11-6-5-7-12-20/h5-7,11-12,21-22H,8-10,13-19H2,1-4H3,(H2,25,26,27)
InChIKeyGQJLGAYIUDTNRY-UHFFFAOYSA-N
XLogP4.03
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111623231
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111623010
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111623661
1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111944560
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111624073
1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111623835
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111623741
1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111623847
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471348
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111623272
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine (CID 111623636) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine is C/N=C(\NCCCCOCCc1ccccc1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine?
The InChIKey is GQJLGAYIUDTNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O2/c1-24(2,3)22-21(13-10-17-29-22)19-27-23(25-4)26-15-8-9-16-28-18-14-20-11-6-5-7-12-20/h5-7,11-12,21-22H,8-10,13-19H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine has a molecular weight of 403.61 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine is sourced from PubChem (CID 111623636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).