2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide

C16H37IN4O2 — CID 111247386

IUPAC2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C(C)C)C(C)C)NCCOCCOC.I
InChIInChI=1S/C16H36N4O2.HI/c1-7-17-16(19-9-11-22-13-12-21-6)18-8-10-20(14(2)3)15(4)5;/h14-15H,7-13H2,1-6H3,(H2,17,18,19);1H
InChIKeyRVPDTVQXFMTLDQ-UHFFFAOYSA-N
MW444.40 g/mol
LogP1.94
Rot. Bonds12

About 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide

2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111247386) has the molecular formula C16H37IN4O2 and a molecular weight of 444.40 g/mol. Its IUPAC name is 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
PubChem CID111247386
Molecular FormulaC16H37IN4O2
Molecular Weight444.40 g/mol
Exact Mass444.20
IUPAC Name2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C(C)C)C(C)C)NCCOCCOC.I
InChIInChI=1S/C16H36N4O2.HI/c1-7-17-16(19-9-11-22-13-12-21-6)18-8-10-20(14(2)3)15(4)5;/h14-15H,7-13H2,1-6H3,(H2,17,18,19);1H
InChIKeyRVPDTVQXFMTLDQ-UHFFFAOYSA-N
XLogP1.94
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 51.94
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-(2-butoxyethoxy)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111499432
methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111248544
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941681
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111225396
N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111247194
1-ethyl-3-(2-methoxyethyl)-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 110942648
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 110976669
1-ethyl-2,3-bis(2-methoxyethyl)guanidine
CID 110940924
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415446
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344152
1-[3-(dimethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406491

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide (CID 111247386) is 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN(C(C)C)C(C)C)NCCOCCOC.I.
What is the InChIKey of 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is RVPDTVQXFMTLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O2.HI/c1-7-17-16(19-9-11-22-13-12-21-6)18-8-10-20(14(2)3)15(4)5;/h14-15H,7-13H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide?
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 444.40 g/mol, XLogP of 1.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111247386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).