1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide

C19H33IN4O — CID 111814515

IUPAC1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(C2C(CN/C(N)=N/CC(C)C)CCCN2C)cc1.I
InChIInChI=1S/C19H32N4O.HI/c1-14(2)12-21-19(20)22-13-16-6-5-11-23(3)18(16)15-7-9-17(24-4)10-8-15;/h7-10,14,16,18H,5-6,11-13H2,1-4H3,(H3,20,21,22);1H
InChIKeyWXMBSGXIYFOKBO-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.26
Rot. Bonds6

About 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111814515) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111814515
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(C2C(CN/C(N)=N/CC(C)C)CCCN2C)cc1.I
InChIInChI=1S/C19H32N4O.HI/c1-14(2)12-21-19(20)22-13-16-6-5-11-23(3)18(16)15-7-9-17(24-4)10-8-15;/h7-10,14,16,18H,5-6,11-13H2,1-4H3,(H3,20,21,22);1H
InChIKeyWXMBSGXIYFOKBO-UHFFFAOYSA-N
XLogP3.26
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.26
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-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111814516
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111794280
2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111414872
N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]piperidine-4-carboxamide
CID 124687962
1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111794635
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-methylbutane-1-sulfonamide
CID 86959910
1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111814537
2-(4-fluorophenyl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 86955004
2-(3-acetylphenoxy)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]propanamide
CID 86954979
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 86954954
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methylsulfinylbenzamide
CID 86958503
1-cyclopropyl-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111790864

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111814515) is 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide is COc1ccc(C2C(CN/C(N)=N/CC(C)C)CCCN2C)cc1.I.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is WXMBSGXIYFOKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-14(2)12-21-19(20)22-13-16-6-5-11-23(3)18(16)15-7-9-17(24-4)10-8-15;/h7-10,14,16,18H,5-6,11-13H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111814515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).