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

C16H26IN3O — CID 111821415

IUPAC1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1c(O)ccc2c1CCCC2.I
InChIInChI=1S/C16H25N3O.HI/c1-3-19(4-2)16(17)18-11-14-13-8-6-5-7-12(13)9-10-15(14)20;/h9-10,20H,3-8,11H2,1-2H3,(H2,17,18);1H
InChIKeyOZIVUZYKADGSFU-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.05
Rot. Bonds4

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

1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide (PubChem CID 111821415) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
PubChem CID111821415
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1c(O)ccc2c1CCCC2.I
InChIInChI=1S/C16H25N3O.HI/c1-3-19(4-2)16(17)18-11-14-13-8-6-5-7-12(13)9-10-15(14)20;/h9-10,20H,3-8,11H2,1-2H3,(H2,17,18);1H
InChIKeyOZIVUZYKADGSFU-UHFFFAOYSA-N
XLogP3.05
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111821421
2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111821407
N'-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperidine-1-carboximidamide
CID 111821412
1-cyclohexyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111821409
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine
CID 111821388
1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111770533
2-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 142761664
1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111773899
1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111773603
2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111022759
1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111773093
4-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117295070

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide (CID 111821415) is 1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1c(O)ccc2c1CCCC2.I.
What is the InChIKey of 1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
The InChIKey is OZIVUZYKADGSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-3-19(4-2)16(17)18-11-14-13-8-6-5-7-12(13)9-10-15(14)20;/h9-10,20H,3-8,11H2,1-2H3,(H2,17,18);1H.
What are the key properties of 1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111821415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).