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

C21H27N3O2 — CID 120603016

IUPAC1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCOc1ccccc1C/N=C(\N)NCC1(O)C2C3CC4C5C3CC2C5C41
InChIInChI=1S/C21H27N3O2/c1-26-15-5-3-2-4-10(15)8-23-20(22)24-9-21(25)18-12-7-13-16-11(12)6-14(18)17(16)19(13)21/h2-5,11-14,16-19,25H,6-9H2,1H3,(H3,22,23,24)
InChIKeyZFNBKHAMGRAGCS-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.61
Rot. Bonds5

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

1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine (PubChem CID 120603016) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine
PubChem CID120603016
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCOc1ccccc1C/N=C(\N)NCC1(O)C2C3CC4C5C3CC2C5C41
InChIInChI=1S/C21H27N3O2/c1-26-15-5-3-2-4-10(15)8-23-20(22)24-9-21(25)18-12-7-13-16-11(12)6-14(18)17(16)19(13)21/h2-5,11-14,16-19,25H,6-9H2,1H3,(H3,22,23,24)
InChIKeyZFNBKHAMGRAGCS-UHFFFAOYSA-N
XLogP1.61
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[(2-methoxyphenyl)methyl]-1-(2-phenylcyclopropyl)guanidine
CID 111046155
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 119259715
2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119120999
2-[(2-methoxyphenyl)methyl]-1-pyrimidin-2-ylguanidine
CID 67531074
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 120671482
1-[3-(4-bromophenyl)cyclobutyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydrobromide
CID 154838813
1-[3-(2-fluorophenyl)cyclobutyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 120671597
1-[3-(4-chlorophenyl)cyclobutyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 120663283
1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine
CID 67531748
2-[(2-cyclobutyloxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816431
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111828869
2-[(2-methoxyphenyl)methyl]-1-(6-phenyl-2-pyridinyl)guanidine
CID 67532251

Frequently Asked Questions

What is the IUPAC name of 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine (CID 120603016) is 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine is COc1ccccc1C/N=C(\N)NCC1(O)C2C3CC4C5C3CC2C5C41.
What is the InChIKey of 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine?
The InChIKey is ZFNBKHAMGRAGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-26-15-5-3-2-4-10(15)8-23-20(22)24-9-21(25)18-12-7-13-16-11(12)6-14(18)17(16)19(13)21/h2-5,11-14,16-19,25H,6-9H2,1H3,(H3,22,23,24).
What are the key properties of 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine?
1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine has a molecular weight of 353.47 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 120603016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).