1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C20H42IN5 — CID 111415394

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CC(C)CC(C)C1)NCCN1CCCCC1.I
InChIInChI=1S/C20H41N5.HI/c1-18-15-19(2)17-25(16-18)13-8-5-9-22-20(21-3)23-10-14-24-11-6-4-7-12-24;/h18-19H,4-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyKNTGWPQXWUQAAJ-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.01
Rot. Bonds8

About 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111415394) has the molecular formula C20H42IN5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111415394
Molecular FormulaC20H42IN5
Molecular Weight479.50 g/mol
Exact Mass479.25
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CC(C)CC(C)C1)NCCN1CCCCC1.I
InChIInChI=1S/C20H41N5.HI/c1-18-15-19(2)17-25(16-18)13-8-5-9-22-20(21-3)23-10-14-24-11-6-4-7-12-24;/h18-19H,4-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyKNTGWPQXWUQAAJ-UHFFFAOYSA-N
XLogP3.01
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(cyclopropylmethyl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine
CID 111870571
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946144
2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111225836
2-methyl-1-(2-methylcyclopropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111963244
2-methyl-1-(4-methylpentyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416788
2-methyl-1-(2-methylcyclopropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111963245
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126777
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine
CID 124841464
1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111161553
1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110957463
1-ethyl-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415942
2-methyl-1-(3-methylsulfanylpropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111787582

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111415394) is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(/NCCCCN1CC(C)CC(C)C1)NCCN1CCCCC1.I.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is KNTGWPQXWUQAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5.HI/c1-18-15-19(2)17-25(16-18)13-8-5-9-22-20(21-3)23-10-14-24-11-6-4-7-12-24;/h18-19H,4-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 479.50 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111415394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).