1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine

C20H36N4O2 — CID 111716088

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC(CC)(CC)CCO
InChIInChI=1S/C20H36N4O2/c1-6-20(7-2,11-12-25)15-24-19(21-8-3)23-14-17-9-10-18(22-13-17)26-16(4)5/h9-10,13,16,25H,6-8,11-12,14-15H2,1-5H3,(H2,21,23,24)
InChIKeyAEIQMSDYWQRMMI-UHFFFAOYSA-N
MW364.53 g/mol
LogP3.11
Rot. Bonds11

About 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine (PubChem CID 111716088) has the molecular formula C20H36N4O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
PubChem CID111716088
Molecular FormulaC20H36N4O2
Molecular Weight364.53 g/mol
Exact Mass364.28
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC(CC)(CC)CCO
InChIInChI=1S/C20H36N4O2/c1-6-20(7-2,11-12-25)15-24-19(21-8-3)23-14-17-9-10-18(22-13-17)26-16(4)5/h9-10,13,16,25H,6-8,11-12,14-15H2,1-5H3,(H2,21,23,24)
InChIKeyAEIQMSDYWQRMMI-UHFFFAOYSA-N
XLogP3.11
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.11
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-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111716614
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111716613
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111714782
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
1-cyclopropyl-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 110988306
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111716313
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111716061
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111716588
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111716703
2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365528
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109411080
1-ethyl-3-(2-methylcyclopropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111961038

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine (CID 111716088) is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC(CC)(CC)CCO.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
The InChIKey is AEIQMSDYWQRMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2/c1-6-20(7-2,11-12-25)15-24-19(21-8-3)23-14-17-9-10-18(22-13-17)26-16(4)5/h9-10,13,16,25H,6-8,11-12,14-15H2,1-5H3,(H2,21,23,24).
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine has a molecular weight of 364.53 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111716088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).