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

C17H38IN5 — CID 111387833

IUPAC2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)C)NCCCN1CCC(C)CC1.I
InChIInChI=1S/C17H37N5.HI/c1-5-18-17(19-10-6-12-21(3)4)20-11-7-13-22-14-8-16(2)9-15-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H
InChIKeyZBJCXLGWVIIAFZ-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.23
Rot. Bonds9

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

2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111387833) has the molecular formula C17H38IN5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111387833
Molecular FormulaC17H38IN5
Molecular Weight439.43 g/mol
Exact Mass439.22
IUPAC Name2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)C)NCCCN1CCC(C)CC1.I
InChIInChI=1S/C17H37N5.HI/c1-5-18-17(19-10-6-12-21(3)4)20-11-7-13-22-14-8-16(2)9-15-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H
InChIKeyZBJCXLGWVIIAFZ-UHFFFAOYSA-N
XLogP2.23
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.23
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-[4-(diethylamino)butyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387906
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388017
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387254
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-propan-2-yloxypropyl)guanidine
CID 111246701
1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111225240
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111651500
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111573737
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388026
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136920988
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111786671
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[(E)-pent-3-enyl]guanidine
CID 111587799
N-[2-[[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111387215

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111387833) is 2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN(C)C)NCCCN1CCC(C)CC1.I.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is ZBJCXLGWVIIAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5.HI/c1-5-18-17(19-10-6-12-21(3)4)20-11-7-13-22-14-8-16(2)9-15-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 439.43 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111387833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).