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

C21H27N3O3 — CID 120602960

IUPAC1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(O)C3C4CC5C6C4CC3C6C52)cc1OC
InChIInChI=1S/C21H27N3O3/c1-26-14-4-3-9(5-15(14)27-2)24-20(22)23-8-21(25)18-11-7-12-16-10(11)6-13(18)17(16)19(12)21/h3-5,10-13,16-19,25H,6-8H2,1-2H3,(H3,22,23,24)
InChIKeyFHNKFEPSOOYLKP-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.94
Rot. Bonds5

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

1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine (PubChem CID 120602960) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
PubChem CID120602960
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(O)C3C4CC5C6C4CC3C6C52)cc1OC
InChIInChI=1S/C21H27N3O3/c1-26-14-4-3-9(5-15(14)27-2)24-20(22)23-8-21(25)18-11-7-12-16-10(11)6-13(18)17(16)19(12)21/h3-5,10-13,16-19,25H,6-8H2,1-2H3,(H3,22,23,24)
InChIKeyFHNKFEPSOOYLKP-UHFFFAOYSA-N
XLogP1.94
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
CID 120603022
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-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111601195
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
1-(3,4-dimethoxyphenyl)-2-(2-methylcyclopropyl)guanidine
CID 111069220
1-(3,4-dimethoxyphenyl)-2-methylguanidine
CID 62381082
2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 120665928
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111814690

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine (CID 120602960) is 1-(3,4-dimethoxyphenyl)-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-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine is COc1ccc(N/C(N)=N/CC2(O)C3C4CC5C6C4CC3C6C52)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine?
The InChIKey is FHNKFEPSOOYLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-26-14-4-3-9(5-15(14)27-2)24-20(22)23-8-21(25)18-11-7-12-16-10(11)6-13(18)17(16)19(12)21/h3-5,10-13,16-19,25H,6-8H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine has a molecular weight of 369.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine is sourced from PubChem (CID 120602960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).