1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide

C23H32IN3O — CID 120602945

IUPAC1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CC2(O)C3C4CC5C6C4CC3C6C52)cc1.I
InChIInChI=1S/C23H31N3O.HI/c1-3-11(2)12-4-6-13(7-5-12)26-22(24)25-10-23(27)20-15-9-16-18-14(15)8-17(20)19(18)21(16)23;/h4-7,11,14-21,27H,3,8-10H2,1-2H3,(H3,24,25,26);1H
InChIKeyYKKBGWOAKYJFCD-UHFFFAOYSA-N
MW493.43 g/mol
LogP4.05
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide (PubChem CID 120602945) has the molecular formula C23H32IN3O and a molecular weight of 493.43 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide
PubChem CID120602945
Molecular FormulaC23H32IN3O
Molecular Weight493.43 g/mol
Exact Mass493.16
IUPAC Name1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CC2(O)C3C4CC5C6C4CC3C6C52)cc1.I
InChIInChI=1S/C23H31N3O.HI/c1-3-11(2)12-4-6-13(7-5-12)26-22(24)25-10-23(27)20-15-9-16-18-14(15)8-17(20)19(18)21(16)23;/h4-7,11,14-21,27H,3,8-10H2,1-2H3,(H3,24,25,26);1H
InChIKeyYKKBGWOAKYJFCD-UHFFFAOYSA-N
XLogP4.05
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 54.05
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-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
CID 120603022
1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
CID 120602960
2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine
CID 120602982
1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111088612
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111809277
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
CID 111031547
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111087548
1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine
CID 111099212
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide?
The IUPAC name of 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) is 1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CC2(O)C3C4CC5C6C4CC3C6C52)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide?
The InChIKey is YKKBGWOAKYJFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O.HI/c1-3-11(2)12-4-6-13(7-5-12)26-22(24)25-10-23(27)20-15-9-16-18-14(15)8-17(20)19(18)21(16)23;/h4-7,11,14-21,27H,3,8-10H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide has a molecular weight of 493.43 g/mol, XLogP of 4.05, 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-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120602945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).