1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C20H34IN3O2 — CID 111624399

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C20H33N3O2.HI/c1-20(2,3)18-16(9-7-11-25-18)14-23-19(21-4)22-13-15-8-6-10-17(12-15)24-5;/h6,8,10,12,16,18H,7,9,11,13-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyREOOBQWCTHVUMN-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.82
Rot. Bonds5

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111624399) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111624399
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C20H33N3O2.HI/c1-20(2,3)18-16(9-7-11-25-18)14-23-19(21-4)22-13-15-8-6-10-17(12-15)24-5;/h6,8,10,12,16,18H,7,9,11,13-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyREOOBQWCTHVUMN-UHFFFAOYSA-N
XLogP3.82
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.82
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-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111623978
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111622855
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111623127
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111622791
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111623583
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111624329
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111623272
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111623179
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111623421
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111623318
1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111794635

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111624399) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC)c1)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is REOOBQWCTHVUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-20(2,3)18-16(9-7-11-25-18)14-23-19(21-4)22-13-15-8-6-10-17(12-15)24-5;/h6,8,10,12,16,18H,7,9,11,13-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.82, 5 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]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111624399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).