1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

C19H41IN4O2 — CID 111667359

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCOCC1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C19H40N4O2.HI/c1-6-20-19(22-11-12-23(16(2)3)17(4)5)21-10-7-13-25-18-8-14-24-15-9-18;/h16-18H,6-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyUQANYVCAZHCCJG-UHFFFAOYSA-N
MW484.47 g/mol
LogP2.86
Rot. Bonds11

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (PubChem CID 111667359) has the molecular formula C19H41IN4O2 and a molecular weight of 484.47 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
PubChem CID111667359
Molecular FormulaC19H41IN4O2
Molecular Weight484.47 g/mol
Exact Mass484.23
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCOCC1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C19H40N4O2.HI/c1-6-20-19(22-11-12-23(16(2)3)17(4)5)21-10-7-13-25-18-8-14-24-15-9-18;/h16-18H,6-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyUQANYVCAZHCCJG-UHFFFAOYSA-N
XLogP2.86
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643071
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111771371
1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111988720
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111764193
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642588
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111187173
tert-butyl N-[3-[[ethylamino-[3-(oxan-4-yloxy)propylamino]methylidene]amino]propyl]carbamate
CID 111667758
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111225396
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667702
N-ethyl-N'-[3-(oxan-4-yloxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111770641
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644592
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644681

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (CID 111667359) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOC1CCOCC1)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The InChIKey is UQANYVCAZHCCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O2.HI/c1-6-20-19(22-11-12-23(16(2)3)17(4)5)21-10-7-13-25-18-8-14-24-15-9-18;/h16-18H,6-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide has a molecular weight of 484.47 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111667359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).