1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C16H32IN3O2 — CID 111604611

IUPAC1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCC1CC1.I
InChIInChI=1S/C16H31N3O2.HI/c1-2-17-16(19-10-8-14-6-7-14)18-9-4-11-20-13-15-5-3-12-21-15;/h14-15H,2-13H2,1H3,(H2,17,18,19);1H
InChIKeyBSHVXSDFCNZQMN-UHFFFAOYSA-N
MW425.36 g/mol
LogP2.55
Rot. Bonds10

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

1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111604611) has the molecular formula C16H32IN3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111604611
Molecular FormulaC16H32IN3O2
Molecular Weight425.36 g/mol
Exact Mass425.15
IUPAC Name1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCC1CC1.I
InChIInChI=1S/C16H31N3O2.HI/c1-2-17-16(19-10-8-14-6-7-14)18-9-4-11-20-13-15-5-3-12-21-15;/h14-15H,2-13H2,1H3,(H2,17,18,19);1H
InChIKeyBSHVXSDFCNZQMN-UHFFFAOYSA-N
XLogP2.55
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768913
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786839
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-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556
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-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407858
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787412

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111604611) is 1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCCO1)NCCC1CC1.I.
What is the InChIKey of 1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is BSHVXSDFCNZQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.HI/c1-2-17-16(19-10-8-14-6-7-14)18-9-4-11-20-13-15-5-3-12-21-15;/h14-15H,2-13H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 425.36 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111604611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).