1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine

C24H42N4O2 — CID 111624384

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OCCCN(C)C)cc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C24H42N4O2/c1-24(2,3)22-20(9-7-15-30-22)18-27-23(25-4)26-17-19-10-12-21(13-11-19)29-16-8-14-28(5)6/h10-13,20,22H,7-9,14-18H2,1-6H3,(H2,25,26,27)
InChIKeyUXJIXSXEEUYUGM-UHFFFAOYSA-N
MW418.63 g/mol
LogP3.52
Rot. Bonds9

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine (PubChem CID 111624384) has the molecular formula C24H42N4O2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
PubChem CID111624384
Molecular FormulaC24H42N4O2
Molecular Weight418.63 g/mol
Exact Mass418.33
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OCCCN(C)C)cc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C24H42N4O2/c1-24(2,3)22-20(9-7-15-30-22)18-27-23(25-4)26-17-19-10-12-21(13-11-19)29-16-8-14-28(5)6/h10-13,20,22H,7-9,14-18H2,1-6H3,(H2,25,26,27)
InChIKeyUXJIXSXEEUYUGM-UHFFFAOYSA-N
XLogP3.52
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111624257
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111624519
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111622791
1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 110954500
4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624069
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111623671
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111622859
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111623978
N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111622845
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 111949991
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111623272

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine (CID 111624384) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccc(OCCCN(C)C)cc1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine?
The InChIKey is UXJIXSXEEUYUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O2/c1-24(2,3)22-20(9-7-15-30-22)18-27-23(25-4)26-17-19-10-12-21(13-11-19)29-16-8-14-28(5)6/h10-13,20,22H,7-9,14-18H2,1-6H3,(H2,25,26,27).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine has a molecular weight of 418.63 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111624384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).