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

C20H25N3O — CID 120602982

IUPAC2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CC2(O)C3C4CC5C6C4CC3C6C52)c1
InChIInChI=1S/C20H25N3O/c1-9-3-2-4-10(5-9)23-19(21)22-8-20(24)17-12-7-13-15-11(12)6-14(17)16(15)18(13)20/h2-5,11-18,24H,6-8H2,1H3,(H3,21,22,23)
InChIKeyWMISBWAKTLWGNO-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.23
Rot. Bonds3

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

2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine (PubChem CID 120602982) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine
PubChem CID120602982
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CC2(O)C3C4CC5C6C4CC3C6C52)c1
InChIInChI=1S/C20H25N3O/c1-9-3-2-4-10(5-9)23-19(21)22-8-20(24)17-12-7-13-15-11(12)6-14(17)16(15)18(13)20/h2-5,11-18,24H,6-8H2,1H3,(H3,21,22,23)
InChIKeyWMISBWAKTLWGNO-UHFFFAOYSA-N
XLogP2.23
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine (CID 120602982) is 2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CC2(O)C3C4CC5C6C4CC3C6C52)c1.
What is the InChIKey of 2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine?
The InChIKey is WMISBWAKTLWGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-9-3-2-4-10(5-9)23-19(21)22-8-20(24)17-12-7-13-15-11(12)6-14(17)16(15)18(13)20/h2-5,11-18,24H,6-8H2,1H3,(H3,21,22,23).
What are the key properties of 2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine?
2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine has a molecular weight of 323.44 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 120602982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).