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

C19H30IN3O2 — CID 111793679

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCCC1=CCCCC1.I
InChIInChI=1S/C19H29N3O2.HI/c1-3-20-19(21-12-11-15-7-5-4-6-8-15)22-14-16-13-17(24-2)9-10-18(16)23;/h7,9-10,13,23H,3-6,8,11-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyYJHXMYVJFHMDNS-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.96
Rot. Bonds7

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111793679) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111793679
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCCC1=CCCCC1.I
InChIInChI=1S/C19H29N3O2.HI/c1-3-20-19(21-12-11-15-7-5-4-6-8-15)22-14-16-13-17(24-2)9-10-18(16)23;/h7,9-10,13,23H,3-6,8,11-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyYJHXMYVJFHMDNS-UHFFFAOYSA-N
XLogP3.96
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.96
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111793680
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004
1-ethyl-3-hexyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792704
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111797589
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111791041
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 109396437
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605564
1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111790874
2-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-methoxyphenol
CID 103923815
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111209438
2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
CID 111208438
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111793849

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111793679) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)ccc1O)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YJHXMYVJFHMDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c1-3-20-19(21-12-11-15-7-5-4-6-8-15)22-14-16-13-17(24-2)9-10-18(16)23;/h7,9-10,13,23H,3-6,8,11-12,14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111793679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).