1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide

C21H38IN3O2 — CID 111711296

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(COC(C)(C)C)c1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C21H37N3O2.HI/c1-20(2,3)18(25-8)14-24-19(22-7)23-13-16-10-9-11-17(12-16)15-26-21(4,5)6;/h9-12,18H,13-15H2,1-8H3,(H2,22,23,24);1H
InChIKeyKGXXIDXYEJQKTK-UHFFFAOYSA-N
MW491.46 g/mol
LogP4.35
Rot. Bonds7

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111711296) has the molecular formula C21H38IN3O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111711296
Molecular FormulaC21H38IN3O2
Molecular Weight491.46 g/mol
Exact Mass491.20
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(COC(C)(C)C)c1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C21H37N3O2.HI/c1-20(2,3)18(25-8)14-24-19(22-7)23-13-16-10-9-11-17(12-16)15-26-21(4,5)6;/h9-12,18H,13-15H2,1-8H3,(H2,22,23,24);1H
InChIKeyKGXXIDXYEJQKTK-UHFFFAOYSA-N
XLogP4.35
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(3-fluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111877365
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377092
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111710149
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179860
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111710367
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111711040
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111710286
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111902882
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 109431730
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111710401
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111711246
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587557

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide (CID 111711296) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(COC(C)(C)C)c1)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KGXXIDXYEJQKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2.HI/c1-20(2,3)18(25-8)14-24-19(22-7)23-13-16-10-9-11-17(12-16)15-26-21(4,5)6;/h9-12,18H,13-15H2,1-8H3,(H2,22,23,24);1H.
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111711296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).