1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C18H39IN4O2 — CID 111787412

IUPAC1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCCCN(C)CCN/C(=N/CCCOCC1CCCO1)NCC.I
InChIInChI=1S/C18H38N4O2.HI/c1-4-6-12-22(3)13-11-21-18(19-5-2)20-10-8-14-23-16-17-9-7-15-24-17;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyHGHYTPMQYCPTBZ-UHFFFAOYSA-N
MW470.44 g/mol
LogP2.48
Rot. Bonds13

About 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111787412) has the molecular formula C18H39IN4O2 and a molecular weight of 470.44 g/mol. Its IUPAC name is 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111787412
Molecular FormulaC18H39IN4O2
Molecular Weight470.44 g/mol
Exact Mass470.21
IUPAC Name1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCCCN(C)CCN/C(=N/CCCOCC1CCCO1)NCC.I
InChIInChI=1S/C18H38N4O2.HI/c1-4-6-12-22(3)13-11-21-18(19-5-2)20-10-8-14-23-16-17-9-7-15-24-17;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyHGHYTPMQYCPTBZ-UHFFFAOYSA-N
XLogP2.48
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 52.48
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-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786839
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768913
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408958
1-ethyl-3-(4-methylpentyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408774
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408966
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407858
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409588

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111787412) is 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCCCN(C)CCN/C(=N/CCCOCC1CCCO1)NCC.I.
What is the InChIKey of 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is HGHYTPMQYCPTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O2.HI/c1-4-6-12-22(3)13-11-21-18(19-5-2)20-10-8-14-23-16-17-9-7-15-24-17;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 470.44 g/mol, XLogP of 2.48, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111787412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).