1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C21H44IN5 — CID 111016932

IUPAC1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC(C)(C)N2CC(C)CC(C)C2)CC1.I
InChIInChI=1S/C21H43N5.HI/c1-7-10-25-11-8-19(9-12-25)24-20(22-6)23-16-21(4,5)26-14-17(2)13-18(3)15-26;/h17-19H,7-16H2,1-6H3,(H2,22,23,24);1H
InChIKeyMCQUBQNDYSPJPS-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.40
Rot. Bonds6

About 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111016932) has the molecular formula C21H44IN5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111016932
Molecular FormulaC21H44IN5
Molecular Weight493.52 g/mol
Exact Mass493.26
IUPAC Name1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC(C)(C)N2CC(C)CC(C)C2)CC1.I
InChIInChI=1S/C21H43N5.HI/c1-7-10-25-11-8-19(9-12-25)24-20(22-6)23-16-21(4,5)26-14-17(2)13-18(3)15-26;/h17-19H,7-16H2,1-6H3,(H2,22,23,24);1H
InChIKeyMCQUBQNDYSPJPS-UHFFFAOYSA-N
XLogP3.40
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.40
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

2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111966818
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018920
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318087
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111315389
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791664
1-cyclohexyl-3-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110959104
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780310
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834498
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019040
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111919364
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017763
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019828

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111016932) is 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCC(C)(C)N2CC(C)CC(C)C2)CC1.I.
What is the InChIKey of 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is MCQUBQNDYSPJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5.HI/c1-7-10-25-11-8-19(9-12-25)24-20(22-6)23-16-21(4,5)26-14-17(2)13-18(3)15-26;/h17-19H,7-16H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 493.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111016932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).