1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

C16H26IN3O2 — CID 111790858

IUPAC1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1cccc(OC)c1)NC1CC1.I
InChIInChI=1S/C16H25N3O2.HI/c1-3-17-16(19-13-8-9-13)18-10-5-11-21-15-7-4-6-14(12-15)20-2;/h4,6-7,12-13H,3,5,8-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyVVBPJQDELQMKDM-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.80
Rot. Bonds8

About 1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111790858) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
PubChem CID111790858
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Name1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1cccc(OC)c1)NC1CC1.I
InChIInChI=1S/C16H25N3O2.HI/c1-3-17-16(19-13-8-9-13)18-10-5-11-21-15-7-4-6-14(12-15)20-2;/h4,6-7,12-13H,3,5,8-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyVVBPJQDELQMKDM-UHFFFAOYSA-N
XLogP2.80
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.80
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-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111190307
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791654
1-cyclopentyl-3-ethyl-2-[3-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 110989774
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109387122
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111791996
1-ethyl-3-(2-methoxyethyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790089
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110988257
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-propan-2-ylguanidine
CID 111791997
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109387425
1-cyclopropyl-3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 110989094
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136922401

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111790858) is 1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOc1cccc(OC)c1)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is VVBPJQDELQMKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-3-17-16(19-13-8-9-13)18-10-5-11-21-15-7-4-6-14(12-15)20-2;/h4,6-7,12-13H,3,5,8-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111790858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).