1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

C20H39IN4O — CID 119146366

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1(N(C)C)CCOCC1)NC1CCC2CCCCC2C1.I
InChIInChI=1S/C20H38N4O.HI/c1-21-19(22-15-20(24(2)3)10-12-25-13-11-20)23-18-9-8-16-6-4-5-7-17(16)14-18;/h16-18H,4-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyAEQVIBSEQCVPTE-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.24
Rot. Bonds4

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 119146366) has the molecular formula C20H39IN4O and a molecular weight of 478.46 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID119146366
Molecular FormulaC20H39IN4O
Molecular Weight478.46 g/mol
Exact Mass478.22
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1(N(C)C)CCOCC1)NC1CCC2CCCCC2C1.I
InChIInChI=1S/C20H38N4O.HI/c1-21-19(22-15-20(24(2)3)10-12-25-13-11-20)23-18-9-8-16-6-4-5-7-17(16)14-18;/h16-18H,4-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyAEQVIBSEQCVPTE-UHFFFAOYSA-N
XLogP3.24
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-cyclohexyl-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111779186
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782721
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111786178
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119134073
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-cyclobutyl-2-methylguanidine
CID 119154322
1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119134151
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 119157662
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 119157386
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 119134110
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111781518
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 119157533

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 119146366) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1(N(C)C)CCOCC1)NC1CCC2CCCCC2C1.I.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AEQVIBSEQCVPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O.HI/c1-21-19(22-15-20(24(2)3)10-12-25-13-11-20)23-18-9-8-16-6-4-5-7-17(16)14-18;/h16-18H,4-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119146366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).