1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine

C21H27N3O — CID 120603022

IUPAC1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
SMILESCc1ccc(N/C(N)=N/CC2(O)C3C4CC5C6C4CC3C6C52)cc1C
InChIInChI=1S/C21H27N3O/c1-9-3-4-11(5-10(9)2)24-20(22)23-8-21(25)18-13-7-14-16-12(13)6-15(18)17(16)19(14)21/h3-5,12-19,25H,6-8H2,1-2H3,(H3,22,23,24)
InChIKeyGIHSTYJIMYQEMY-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.54
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine

1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine (PubChem CID 120603022) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
PubChem CID120603022
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
SMILESCc1ccc(N/C(N)=N/CC2(O)C3C4CC5C6C4CC3C6C52)cc1C
InChIInChI=1S/C21H27N3O/c1-9-3-4-11(5-10(9)2)24-20(22)23-8-21(25)18-13-7-14-16-12(13)6-15(18)17(16)19(14)21/h3-5,12-19,25H,6-8H2,1-2H3,(H3,22,23,24)
InChIKeyGIHSTYJIMYQEMY-UHFFFAOYSA-N
XLogP2.54
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.54
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'}

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Related Compounds

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-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine;hydroiodide
CID 120602945
1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine
CID 111824757
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
CID 122099393
ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
CID 111025604
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614
1-(3,4-dimethylphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814657
1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine
CID 122098951

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine (CID 120603022) is 1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine is Cc1ccc(N/C(N)=N/CC2(O)C3C4CC5C6C4CC3C6C52)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine?
The InChIKey is GIHSTYJIMYQEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-9-3-4-11(5-10(9)2)24-20(22)23-8-21(25)18-13-7-14-16-12(13)6-15(18)17(16)19(14)21/h3-5,12-19,25H,6-8H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine has a molecular weight of 337.47 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine is sourced from PubChem (CID 120603022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).