1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine

C26H47N3O3 — CID 162833875

IUPAC1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine
SMILESC=C(C1CCCCC1)C1CCC(C)(O)C2CCC(O)(CCN/C(=N/C)NCCCO)C2C1
InChIInChI=1S/C26H47N3O3/c1-19(20-8-5-4-6-9-20)21-10-12-25(2,31)22-11-13-26(32,23(22)18-21)14-16-29-24(27-3)28-15-7-17-30/h20-23,30-32H,1,4-18H2,2-3H3,(H2,27,28,29)
InChIKeyLSYYDOLSUOZEAX-UHFFFAOYSA-N
MW449.68 g/mol
LogP3.37
Rot. Bonds8

About 1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine

1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine (PubChem CID 162833875) has the molecular formula C26H47N3O3 and a molecular weight of 449.68 g/mol. Its IUPAC name is 1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine
PubChem CID162833875
Molecular FormulaC26H47N3O3
Molecular Weight449.68 g/mol
Exact Mass449.36
IUPAC Name1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine
SMILESC=C(C1CCCCC1)C1CCC(C)(O)C2CCC(O)(CCN/C(=N/C)NCCCO)C2C1
InChIInChI=1S/C26H47N3O3/c1-19(20-8-5-4-6-9-20)21-10-12-25(2,31)22-11-13-26(32,23(22)18-21)14-16-29-24(27-3)28-15-7-17-30/h20-23,30-32H,1,4-18H2,2-3H3,(H2,27,28,29)
InChIKeyLSYYDOLSUOZEAX-UHFFFAOYSA-N
XLogP3.37
TPSA97.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.68
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine?
The IUPAC name of 1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine (CID 162833875) is 1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine is C=C(C1CCCCC1)C1CCC(C)(O)C2CCC(O)(CCN/C(=N/C)NCCCO)C2C1.
What is the InChIKey of 1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine?
The InChIKey is LSYYDOLSUOZEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O3/c1-19(20-8-5-4-6-9-20)21-10-12-25(2,31)22-11-13-26(32,23(22)18-21)14-16-29-24(27-3)28-15-7-17-30/h20-23,30-32H,1,4-18H2,2-3H3,(H2,27,28,29).
What are the key properties of 1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine?
1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine has a molecular weight of 449.68 g/mol, XLogP of 3.37, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(1-cyclohexylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine is sourced from PubChem (CID 162833875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).