1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine

C20H36N4O — CID 111716686

IUPAC1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCNc1ccccc1
InChIInChI=1S/C20H36N4O/c1-4-20(5-2,13-16-25)17-24-19(21-6-3)23-15-10-14-22-18-11-8-7-9-12-18/h7-9,11-12,22,25H,4-6,10,13-17H2,1-3H3,(H2,21,23,24)
InChIKeyQVQCOWRUBACHAL-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.23
Rot. Bonds12

About 1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine

1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine (PubChem CID 111716686) has the molecular formula C20H36N4O and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
PubChem CID111716686
Molecular FormulaC20H36N4O
Molecular Weight348.53 g/mol
Exact Mass348.29
IUPAC Name1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCNc1ccccc1
InChIInChI=1S/C20H36N4O/c1-4-20(5-2,13-16-25)17-24-19(21-6-3)23-15-10-14-22-18-11-8-7-9-12-18/h7-9,11-12,22,25H,4-6,10,13-17H2,1-3H3,(H2,21,23,24)
InChIKeyQVQCOWRUBACHAL-UHFFFAOYSA-N
XLogP3.23
TPSA68.68 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.23
H-Bond Donors ≤ 54
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 1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine 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-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111715939
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
CID 111716504
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111716411
1-[2-(benzenesulfonyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide
CID 111716785
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111716019
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111716198
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111716535
2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111383862
1-(3-anilinopropyl)-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111868451
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111789846
1-(3-anilinopropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410366
1-(3-anilinopropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656950

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The IUPAC name of 1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine (CID 111716686) is 1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine.
What is the SMILES notation for 1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The canonical SMILES for 1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine is CCN/C(=N\CC(CC)(CC)CCO)NCCCNc1ccccc1.
What is the InChIKey of 1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The InChIKey is QVQCOWRUBACHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-4-20(5-2,13-16-25)17-24-19(21-6-3)23-15-10-14-22-18-11-8-7-9-12-18/h7-9,11-12,22,25H,4-6,10,13-17H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine has a molecular weight of 348.53 g/mol, XLogP of 3.23, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111716686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).