2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C18H40IN5 — CID 111387254

IUPAC2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N(C)C)NCCCN1CCC(C)CC1.I
InChIInChI=1S/C18H39N5.HI/c1-7-19-17(21-15-18(3,4)22(5)6)20-11-8-12-23-13-9-16(2)10-14-23;/h16H,7-15H2,1-6H3,(H2,19,20,21);1H
InChIKeyXODXGJZSIUGQKT-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.62
Rot. Bonds8

About 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111387254) has the molecular formula C18H40IN5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111387254
Molecular FormulaC18H40IN5
Molecular Weight453.46 g/mol
Exact Mass453.23
IUPAC Name2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N(C)C)NCCCN1CCC(C)CC1.I
InChIInChI=1S/C18H39N5.HI/c1-7-19-17(21-15-18(3,4)22(5)6)20-11-8-12-23-13-9-16(2)10-14-23;/h16H,7-15H2,1-6H3,(H2,19,20,21);1H
InChIKeyXODXGJZSIUGQKT-UHFFFAOYSA-N
XLogP2.62
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.62
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

2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387833
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111609756
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388026
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111387565
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111573737
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111786671
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-hexylguanidine
CID 111161073
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388017
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136514
1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111225240
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111716463
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387906

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111387254) is 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N(C)C)NCCCN1CCC(C)CC1.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is XODXGJZSIUGQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5.HI/c1-7-19-17(21-15-18(3,4)22(5)6)20-11-8-12-23-13-9-16(2)10-14-23;/h16H,7-15H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 453.46 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111387254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).