1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C21H35IN4O — CID 111795682

IUPAC1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC1CCC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H34N4O.HI/c1-16(2)25-13-11-18(12-14-25)24-21(22-3)23-15-17-7-4-5-10-20(17)26-19-8-6-9-19;/h4-5,7,10,16,18-19H,6,8-9,11-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyMVOQGFBZENNTQW-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.77
Rot. Bonds6

About 1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111795682) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111795682
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC1CCC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H34N4O.HI/c1-16(2)25-13-11-18(12-14-25)24-21(22-3)23-15-17-7-4-5-10-20(17)26-19-8-6-9-19;/h4-5,7,10,16,18-19H,6,8-9,11-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyMVOQGFBZENNTQW-UHFFFAOYSA-N
XLogP3.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.77
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-cyclopentyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110989646
1-[(2-cyclobutyloxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 111625898
2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319142
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111016781
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318410
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111755326
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111755327
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111795755
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318445
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111317305
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111625845
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962948

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111795682) is 1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCc1ccccc1OC1CCC1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is MVOQGFBZENNTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-16(2)25-13-11-18(12-14-25)24-21(22-3)23-15-17-7-4-5-10-20(17)26-19-8-6-9-19;/h4-5,7,10,16,18-19H,6,8-9,11-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111795682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).