1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C15H33IN4O — CID 111137818

IUPAC1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCN(CC)C(C)C.I
InChIInChI=1S/C15H32N4O.HI/c1-5-16-15(18-12-14-8-7-11-20-14)17-9-10-19(6-2)13(3)4;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyHQUYIKCJCWKWLJ-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.07
Rot. Bonds8

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

1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111137818) has the molecular formula C15H33IN4O and a molecular weight of 412.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111137818
Molecular FormulaC15H33IN4O
Molecular Weight412.36 g/mol
Exact Mass412.17
IUPAC Name1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCN(CC)C(C)C.I
InChIInChI=1S/C15H32N4O.HI/c1-5-16-15(18-12-14-8-7-11-20-14)17-9-10-19(6-2)13(3)4;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyHQUYIKCJCWKWLJ-UHFFFAOYSA-N
XLogP2.07
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111692069
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111692070
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111139469
1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111137863
1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137222
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111834977
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111968364
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778341
1-ethyl-2-(oxolan-2-ylmethyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111137940
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111262673

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111137818) is 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NCCN(CC)C(C)C.I.
What is the InChIKey of 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is HQUYIKCJCWKWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O.HI/c1-5-16-15(18-12-14-8-7-11-20-14)17-9-10-19(6-2)13(3)4;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 412.36 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111137818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).