2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide

C20H42IN3O3 — CID 111622935

IUPAC2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCCCOCCOC.I
InChIInChI=1S/C20H41N3O3.HI/c1-6-21-19(22-11-7-8-12-25-15-14-24-5)23-16-17-10-9-13-26-18(17)20(2,3)4;/h17-18H,6-16H2,1-5H3,(H2,21,22,23);1H
InChIKeyMUUBTIBHJHPNHQ-UHFFFAOYSA-N
MW499.48 g/mol
LogP3.44
Rot. Bonds11

About 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide

2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (PubChem CID 111622935) has the molecular formula C20H42IN3O3 and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
PubChem CID111622935
Molecular FormulaC20H42IN3O3
Molecular Weight499.48 g/mol
Exact Mass499.23
IUPAC Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCCCOCCOC.I
InChIInChI=1S/C20H41N3O3.HI/c1-6-21-19(22-11-7-8-12-25-15-14-24-5)23-16-17-10-9-13-26-18(17)20(2,3)4;/h17-18H,6-16H2,1-5H3,(H2,21,22,23);1H
InChIKeyMUUBTIBHJHPNHQ-UHFFFAOYSA-N
XLogP3.44
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 53.44
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

2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111624132
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111624509
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111623442
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619611
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111623534
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111623655
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111623255
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408966
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111623256
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620469
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111623486
2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405529

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (CID 111622935) is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCOC1C(C)(C)C)NCCCCOCCOC.I.
What is the InChIKey of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The InChIKey is MUUBTIBHJHPNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N3O3.HI/c1-6-21-19(22-11-7-8-12-25-15-14-24-5)23-16-17-10-9-13-26-18(17)20(2,3)4;/h17-18H,6-16H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide has a molecular weight of 499.48 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111622935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).