1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide

C16H26IN3O2 — CID 111790874

IUPAC1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NC1CCCC1.I
InChIInChI=1S/C16H25N3O2.HI/c1-3-17-16(19-13-6-4-5-7-13)18-11-12-10-14(21-2)8-9-15(12)20;/h8-10,13,20H,3-7,11H2,1-2H3,(H2,17,18,19);1H
InChIKeyLUVGAVSJPBJPOP-UHFFFAOYSA-N
MW419.31 g/mol
LogP3.02
Rot. Bonds5

About 1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide

1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111790874) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111790874
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Name1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NC1CCCC1.I
InChIInChI=1S/C16H25N3O2.HI/c1-3-17-16(19-13-6-4-5-7-13)18-11-12-10-14(21-2)8-9-15(12)20;/h8-10,13,20H,3-7,11H2,1-2H3,(H2,17,18,19);1H
InChIKeyLUVGAVSJPBJPOP-UHFFFAOYSA-N
XLogP3.02
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111792272
2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111963778
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466223
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792200
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792462
1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110989872
1-ethyl-3-hexyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792704
1-cyclopropyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111335932
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
1-cyclopentyl-3-ethyl-2-[3-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 110989774
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111790874) is 1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)ccc1O)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LUVGAVSJPBJPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-3-17-16(19-13-6-4-5-7-13)18-11-12-10-14(21-2)8-9-15(12)20;/h8-10,13,20H,3-7,11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111790874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).