2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C20H34IN3O3 — CID 111872244

IUPAC2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCOCCOCCC/N=C(/Nc1ccc(OC(C)C)cc1)NC1CC1C.I
InChIInChI=1S/C20H33N3O3.HI/c1-15(2)26-18-8-6-17(7-9-18)22-20(23-19-14-16(19)3)21-10-5-11-25-13-12-24-4;/h6-9,15-16,19H,5,10-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyIYOAZNVODYWILZ-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.91
Rot. Bonds11

About 2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111872244) has the molecular formula C20H34IN3O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111872244
Molecular FormulaC20H34IN3O3
Molecular Weight491.41 g/mol
Exact Mass491.16
IUPAC Name2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCOCCOCCC/N=C(/Nc1ccc(OC(C)C)cc1)NC1CC1C.I
InChIInChI=1S/C20H33N3O3.HI/c1-15(2)26-18-8-6-17(7-9-18)22-20(23-19-14-16(19)3)21-10-5-11-25-13-12-24-4;/h6-9,15-16,19H,5,10-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyIYOAZNVODYWILZ-UHFFFAOYSA-N
XLogP3.91
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.91
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-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923
methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111871890
N-[2-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111871777
2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871859
2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863243
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111872231
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861645
1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872233
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111872016
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylcyclopropyl)guanidine
CID 111962055

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111872244) is 2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is COCCOCCC/N=C(/Nc1ccc(OC(C)C)cc1)NC1CC1C.I.
What is the InChIKey of 2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is IYOAZNVODYWILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.HI/c1-15(2)26-18-8-6-17(7-9-18)22-20(23-19-14-16(19)3)21-10-5-11-25-13-12-24-4;/h6-9,15-16,19H,5,10-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 491.41 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxy)propyl]-1-(2-methylcyclopropyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111872244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).