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

C20H38N4O2 — CID 162834789

IUPAC1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
SMILESC=C(CCNC)C1CCC(C)(O)C2CCC(O)(CCN/C(N)=N/C)C2C1
InChIInChI=1S/C20H38N4O2/c1-14(7-11-22-3)15-5-8-19(2,25)16-6-9-20(26,17(16)13-15)10-12-24-18(21)23-4/h15-17,22,25-26H,1,5-13H2,2-4H3,(H3,21,23,24)
InChIKeyLSSDGVDKBRWHLF-UHFFFAOYSA-N
MW366.55 g/mol
LogP1.38
Rot. Bonds7

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

1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine (PubChem CID 162834789) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
PubChem CID162834789
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC Name1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
SMILESC=C(CCNC)C1CCC(C)(O)C2CCC(O)(CCN/C(N)=N/C)C2C1
InChIInChI=1S/C20H38N4O2/c1-14(7-11-22-3)15-5-8-19(2,25)16-6-9-20(26,17(16)13-15)10-12-24-18(21)23-4/h15-17,22,25-26H,1,5-13H2,2-4H3,(H3,21,23,24)
InChIKeyLSSDGVDKBRWHLF-UHFFFAOYSA-N
XLogP1.38
TPSA102.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine (CID 162834789) is 1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine is C=C(CCNC)C1CCC(C)(O)C2CCC(O)(CCN/C(N)=N/C)C2C1.
What is the InChIKey of 1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The InChIKey is LSSDGVDKBRWHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2/c1-14(7-11-22-3)15-5-8-19(2,25)16-6-9-20(26,17(16)13-15)10-12-24-18(21)23-4/h15-17,22,25-26H,1,5-13H2,2-4H3,(H3,21,23,24).
What are the key properties of 1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine has a molecular weight of 366.55 g/mol, XLogP of 1.38, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1,4-dihydroxy-4-methyl-7-[4-(methylamino)but-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine is sourced from PubChem (CID 162834789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).