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

C20H36N4O — CID 111665790

IUPAC2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
SMILESCCN/C(=N\CCCCN(CC)CC)NCCC(O)c1ccccc1
InChIInChI=1S/C20H36N4O/c1-4-21-20(22-15-10-11-17-24(5-2)6-3)23-16-14-19(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)
InChIKeyHHJNRDRLCBRJHP-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.79
Rot. Bonds12

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

2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine (PubChem CID 111665790) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
PubChem CID111665790
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
SMILESCCN/C(=N\CCCCN(CC)CC)NCCC(O)c1ccccc1
InChIInChI=1S/C20H36N4O/c1-4-21-20(22-15-10-11-17-24(5-2)6-3)23-16-14-19(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)
InChIKeyHHJNRDRLCBRJHP-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(N-methylanilino)butyl]guanidine
CID 111665076
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373575
methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide
CID 111665531
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111664909
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665241
2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641841
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111665824
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005639
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638
1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513002

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine?
The IUPAC name of 2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine (CID 111665790) is 2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine.
What is the SMILES notation for 2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine?
The canonical SMILES for 2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine is CCN/C(=N\CCCCN(CC)CC)NCCC(O)c1ccccc1.
What is the InChIKey of 2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine?
The InChIKey is HHJNRDRLCBRJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-4-21-20(22-15-10-11-17-24(5-2)6-3)23-16-14-19(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 2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine?
2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine has a molecular weight of 348.54 g/mol, XLogP of 2.79, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine is sourced from PubChem (CID 111665790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).