1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide

C19H33IN4O — CID 111809277

IUPAC1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CC2(N(C)C)CCOCC2)cc1.I
InChIInChI=1S/C19H32N4O.HI/c1-5-15(2)16-6-8-17(9-7-16)22-18(20)21-14-19(23(3)4)10-12-24-13-11-19;/h6-9,15H,5,10-14H2,1-4H3,(H3,20,21,22);1H
InChIKeyUXWYTTKABMUDIU-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.66
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111809277) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111809277
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CC2(N(C)C)CCOCC2)cc1.I
InChIInChI=1S/C19H32N4O.HI/c1-5-15(2)16-6-8-17(9-7-16)22-18(20)21-14-19(23(3)4)10-12-24-13-11-19;/h6-9,15H,5,10-14H2,1-4H3,(H3,20,21,22);1H
InChIKeyUXWYTTKABMUDIU-UHFFFAOYSA-N
XLogP3.66
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.66
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-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111088612
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine
CID 111809250
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
CID 111031547
1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063065
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine
CID 111809246
1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide
CID 120602945
1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111822740
1-(4-butan-2-ylphenyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058194
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215
2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine
CID 113252878

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111809277) is 1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CC2(N(C)C)CCOCC2)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is UXWYTTKABMUDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-5-15(2)16-6-8-17(9-7-16)22-18(20)21-14-19(23(3)4)10-12-24-13-11-19;/h6-9,15H,5,10-14H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111809277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).