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

C22H39N3O2 — CID 162834766

IUPAC1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
SMILESC=C(C1CCCC1)C1CCC(C)(O)C2CCC(O)(CCN/C(N)=N/C)C2C1
InChIInChI=1S/C22H39N3O2/c1-15(16-6-4-5-7-16)17-8-10-21(2,26)18-9-11-22(27,19(18)14-17)12-13-25-20(23)24-3/h16-19,26-27H,1,4-14H2,2-3H3,(H3,23,24,25)
InChIKeyGOHSWGBXIWFSMW-UHFFFAOYSA-N
MW377.57 g/mol
LogP2.97
Rot. Bonds5

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

1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine (PubChem CID 162834766) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
PubChem CID162834766
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
SMILESC=C(C1CCCC1)C1CCC(C)(O)C2CCC(O)(CCN/C(N)=N/C)C2C1
InChIInChI=1S/C22H39N3O2/c1-15(16-6-4-5-7-16)17-8-10-21(2,26)18-9-11-22(27,19(18)14-17)12-13-25-20(23)24-3/h16-19,26-27H,1,4-14H2,2-3H3,(H3,23,24,25)
InChIKeyGOHSWGBXIWFSMW-UHFFFAOYSA-N
XLogP2.97
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine (CID 162834766) is 1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine is C=C(C1CCCC1)C1CCC(C)(O)C2CCC(O)(CCN/C(N)=N/C)C2C1.
What is the InChIKey of 1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The InChIKey is GOHSWGBXIWFSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-15(16-6-4-5-7-16)17-8-10-21(2,26)18-9-11-22(27,19(18)14-17)12-13-25-20(23)24-3/h16-19,26-27H,1,4-14H2,2-3H3,(H3,23,24,25).
What are the key properties of 1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine has a molecular weight of 377.57 g/mol, XLogP of 2.97, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(1-cyclopentylethenyl)-1,4-dihydroxy-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine is sourced from PubChem (CID 162834766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).