2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C18H30IN3O2 — CID 111764850

IUPAC2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOCC1CC1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-18(20-10-12-22-14-16-6-7-16)21-11-13-23-17-8-4-15(2)5-9-17;/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyKSAFWMWUFZPHQR-UHFFFAOYSA-N
MW447.36 g/mol
LogP2.97
Rot. Bonds10

About 2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111764850) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111764850
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOCC1CC1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-18(20-10-12-22-14-16-6-7-16)21-11-13-23-17-8-4-15(2)5-9-17;/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyKSAFWMWUFZPHQR-UHFFFAOYSA-N
XLogP2.97
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.97
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

2-(2-cyclopropylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111604669
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276558
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111764044
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276791
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647355
N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111277131
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277360
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644664
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276864
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111277338
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111764850) is 2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCOCC1CC1)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is KSAFWMWUFZPHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-3-19-18(20-10-12-22-14-16-6-7-16)21-11-13-23-17-8-4-15(2)5-9-17;/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111764850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).