1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine

C21H29N3O — CID 109410705

IUPAC1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCCc1ccccc1
InChIInChI=1S/C21H29N3O/c1-2-22-21(23-15-9-12-18-10-5-3-6-11-18)24-16-20(17-25)19-13-7-4-8-14-19/h3-8,10-11,13-14,20,25H,2,9,12,15-17H2,1H3,(H2,22,23,24)
InChIKeySZMRSPJXYCNXJY-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.95
Rot. Bonds9

About 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine (PubChem CID 109410705) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
PubChem CID109410705
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCCc1ccccc1
InChIInChI=1S/C21H29N3O/c1-2-22-21(23-15-9-12-18-10-5-3-6-11-18)24-16-20(17-25)19-13-7-4-8-14-19/h3-8,10-11,13-14,20,25H,2,9,12,15-17H2,1H3,(H2,22,23,24)
InChIKeySZMRSPJXYCNXJY-UHFFFAOYSA-N
XLogP2.95
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methoxypropyl)guanidine
CID 109410343
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410711
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411062
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109409922
1-(3-anilinopropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410366
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410710
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109408980
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methylbutyl)guanidine
CID 109409009
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109407885
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 109411022
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408486

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine (CID 109410705) is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine is CCN/C(=N\CC(CO)c1ccccc1)NCCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine?
The InChIKey is SZMRSPJXYCNXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-2-22-21(23-15-9-12-18-10-5-3-6-11-18)24-16-20(17-25)19-13-7-4-8-14-19/h3-8,10-11,13-14,20,25H,2,9,12,15-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine?
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine has a molecular weight of 339.48 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 109410705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).