1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

C22H39N3O2 — CID 111716442

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC(C)C)c1)NCC(CC)(CC)CCO
InChIInChI=1S/C22H39N3O2/c1-6-22(7-2,12-13-26)17-25-21(23-8-3)24-15-19-10-9-11-20(14-19)16-27-18(4)5/h9-11,14,18,26H,6-8,12-13,15-17H2,1-5H3,(H2,23,24,25)
InChIKeyJEEUHMXMUSUJCX-UHFFFAOYSA-N
MW377.57 g/mol
LogP3.86
Rot. Bonds12

About 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 111716442) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
PubChem CID111716442
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC(C)C)c1)NCC(CC)(CC)CCO
InChIInChI=1S/C22H39N3O2/c1-6-22(7-2,12-13-26)17-25-21(23-8-3)24-15-19-10-9-11-20(14-19)16-27-18(4)5/h9-11,14,18,26H,6-8,12-13,15-17H2,1-5H3,(H2,23,24,25)
InChIKeyJEEUHMXMUSUJCX-UHFFFAOYSA-N
XLogP3.86
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine
CID 111716610
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
N-[3-[[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111716017
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111314536
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
N-[3-[[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111716439
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111660914
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111250322
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111628108
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111716313
1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 110990727

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (CID 111716442) is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(COC(C)C)c1)NCC(CC)(CC)CCO.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is JEEUHMXMUSUJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-6-22(7-2,12-13-26)17-25-21(23-8-3)24-15-19-10-9-11-20(14-19)16-27-18(4)5/h9-11,14,18,26H,6-8,12-13,15-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 377.57 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111716442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).