1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide

C17H28IN3O — CID 111088612

IUPAC1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CC2(O)CCCC2)cc1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-13(2)14-6-8-15(9-7-14)20-16(18)19-12-17(21)10-4-5-11-17;/h6-9,13,21H,3-5,10-12H2,1-2H3,(H3,18,19,20);1H
InChIKeyZMTZRFSXFBWYMH-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.85
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111088612) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111088612
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CC2(O)CCCC2)cc1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-13(2)14-6-8-15(9-7-14)20-16(18)19-12-17(21)10-4-5-11-17;/h6-9,13,21H,3-5,10-12H2,1-2H3,(H3,18,19,20);1H
InChIKeyZMTZRFSXFBWYMH-UHFFFAOYSA-N
XLogP3.85
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111809277
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111088658
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
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-prop-2-ynylguanidine;hydroiodide
CID 111031547
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215
1-(3-ethylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088645
1-(3-ethylphenyl)-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111801667
1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070216
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078471

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide (CID 111088612) is 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CC2(O)CCCC2)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is ZMTZRFSXFBWYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-13(2)14-6-8-15(9-7-14)20-16(18)19-12-17(21)10-4-5-11-17;/h6-9,13,21H,3-5,10-12H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111088612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).