1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide

C17H28IN3O2 — CID 111770533

IUPAC1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(O)ccc2c1CCCC2)NCCOC.I
InChIInChI=1S/C17H27N3O2.HI/c1-3-18-17(19-10-11-22-2)20-12-15-14-7-5-4-6-13(14)8-9-16(15)21;/h8-9,21H,3-7,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyPGKUVQYXSUZKRM-UHFFFAOYSA-N
MW433.33 g/mol
LogP2.59
Rot. Bonds6

About 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide

1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 111770533) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID111770533
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Name1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(O)ccc2c1CCCC2)NCCOC.I
InChIInChI=1S/C17H27N3O2.HI/c1-3-18-17(19-10-11-22-2)20-12-15-14-7-5-4-6-13(14)8-9-16(15)21;/h8-9,21H,3-7,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyPGKUVQYXSUZKRM-UHFFFAOYSA-N
XLogP2.59
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111773603
1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111773899
1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111773093
1-ethyl-3-(2-methoxyethyl)-2-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide
CID 110939377
1-ethyl-3-(2-methoxyethyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939469
1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111821421
N-ethyl-4-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]benzamide
CID 110939088
1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111821415
4-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110939084
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111790463
1-ethyl-3-(2-methoxyethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110942845

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide (CID 111770533) is 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide is CCN/C(=N\Cc1c(O)ccc2c1CCCC2)NCCOC.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is PGKUVQYXSUZKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-3-18-17(19-10-11-22-2)20-12-15-14-7-5-4-6-13(14)8-9-16(15)21;/h8-9,21H,3-7,10-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111770533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).