1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine

C20H36N4O — CID 109410739

IUPAC1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCCCN(CC)CC
InChIInChI=1S/C20H36N4O/c1-4-21-20(22-14-10-11-15-24(5-2)6-3)23-16-19(17-25)18-12-8-7-9-13-18/h7-9,12-13,19,25H,4-6,10-11,14-17H2,1-3H3,(H2,21,22,23)
InChIKeyQOKJMYVQQRROGH-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.44
Rot. Bonds12

About 1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine

1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109410739) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
PubChem CID109410739
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCCCN(CC)CC
InChIInChI=1S/C20H36N4O/c1-4-21-20(22-14-10-11-15-24(5-2)6-3)23-16-19(17-25)18-12-8-7-9-13-18/h7-9,12-13,19,25H,4-6,10-11,14-17H2,1-3H3,(H2,21,22,23)
InChIKeyQOKJMYVQQRROGH-UHFFFAOYSA-N
XLogP2.44
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410711
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410710
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 109410705
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methoxypropyl)guanidine
CID 109410343
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409434
1-(3-anilinopropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410366
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109407973
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methylbutyl)guanidine
CID 109409009
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408977
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 109407967
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 109411057
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109409941

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine (CID 109410739) is 1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\CC(CO)c1ccccc1)NCCCCN(CC)CC.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is QOKJMYVQQRROGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-4-21-20(22-14-10-11-15-24(5-2)6-3)23-16-19(17-25)18-12-8-7-9-13-18/h7-9,12-13,19,25H,4-6,10-11,14-17H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine?
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 348.54 g/mol, XLogP of 2.44, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109410739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).