1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C19H39IN4O — CID 111138650

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCCCN1CC(C)CC(C)C1.I
InChIInChI=1S/C19H38N4O.HI/c1-4-20-19(22-13-18-8-7-11-24-18)21-9-5-6-10-23-14-16(2)12-17(3)15-23;/h16-18H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyWAENFWWNCMZJLD-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.10
Rot. Bonds8

About 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111138650) has the molecular formula C19H39IN4O and a molecular weight of 466.45 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111138650
Molecular FormulaC19H39IN4O
Molecular Weight466.45 g/mol
Exact Mass466.22
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCCCN1CC(C)CC(C)C1.I
InChIInChI=1S/C19H38N4O.HI/c1-4-20-19(22-13-18-8-7-11-24-18)21-9-5-6-10-23-14-16(2)12-17(3)15-23;/h16-18H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyWAENFWWNCMZJLD-UHFFFAOYSA-N
XLogP3.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.10
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-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111137598
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139082
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136514
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136515
1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111137863
methyl 5-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111139630
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111692069
1-ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409292
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111692070
1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137222
1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111140117

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111138650) is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NCCCCN1CC(C)CC(C)C1.I.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is WAENFWWNCMZJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O.HI/c1-4-20-19(22-13-18-8-7-11-24-18)21-9-5-6-10-23-14-16(2)12-17(3)15-23;/h16-18H,4-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 466.45 g/mol, XLogP of 3.10, 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]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111138650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).