1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C19H41IN4O — CID 111946144

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCCN1CC(C)CC(C)C1.I
InChIInChI=1S/C19H40N4O.HI/c1-5-24-13-9-7-11-22-19(20-4)21-10-6-8-12-23-15-17(2)14-18(3)16-23;/h17-18H,5-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyOEOYVLSXQOAPIF-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.34
Rot. Bonds11

About 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111946144) has the molecular formula C19H41IN4O and a molecular weight of 468.47 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111946144
Molecular FormulaC19H41IN4O
Molecular Weight468.47 g/mol
Exact Mass468.23
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCCN1CC(C)CC(C)C1.I
InChIInChI=1S/C19H40N4O.HI/c1-5-24-13-9-7-11-22-19(20-4)21-10-6-8-12-23-15-17(2)14-18(3)16-23;/h17-18H,5-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyOEOYVLSXQOAPIF-UHFFFAOYSA-N
XLogP3.34
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.34
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)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945853
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111224528
N-(4-ethoxybutyl)-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154220
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111693321
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415394
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224529
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111223353
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946168

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111946144) is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCCCN1CC(C)CC(C)C1.I.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is OEOYVLSXQOAPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O.HI/c1-5-24-13-9-7-11-22-19(20-4)21-10-6-8-12-23-15-17(2)14-18(3)16-23;/h17-18H,5-16H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 468.47 g/mol, XLogP of 3.34, 11 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]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111946144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).