2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine

C19H36N4O2 — CID 111715899

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCC(c1ccco1)N(C)C
InChIInChI=1S/C19H36N4O2/c1-6-19(7-2,11-12-24)15-22-18(20-8-3)21-14-16(23(4)5)17-10-9-13-25-17/h9-10,13,16,24H,6-8,11-12,14-15H2,1-5H3,(H2,20,21,22)
InChIKeyZGLGPWBDJYXJSK-UHFFFAOYSA-N
MW352.52 g/mol
LogP2.63
Rot. Bonds11

About 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine

2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine (PubChem CID 111715899) has the molecular formula C19H36N4O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
PubChem CID111715899
Molecular FormulaC19H36N4O2
Molecular Weight352.52 g/mol
Exact Mass352.28
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCC(c1ccco1)N(C)C
InChIInChI=1S/C19H36N4O2/c1-6-19(7-2,11-12-24)15-22-18(20-8-3)21-14-16(23(4)5)17-10-9-13-25-17/h9-10,13,16,24H,6-8,11-12,14-15H2,1-5H3,(H2,20,21,22)
InChIKeyZGLGPWBDJYXJSK-UHFFFAOYSA-N
XLogP2.63
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418373
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892991
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900257
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954911
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267799
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705274
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 111001951
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672176
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393640
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001950
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111789846
1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716686

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine (CID 111715899) is 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine is CCN/C(=N\CC(CC)(CC)CCO)NCC(c1ccco1)N(C)C.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine?
The InChIKey is ZGLGPWBDJYXJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2/c1-6-19(7-2,11-12-24)15-22-18(20-8-3)21-14-16(23(4)5)17-10-9-13-25-17/h9-10,13,16,24H,6-8,11-12,14-15H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine?
2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine has a molecular weight of 352.52 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111715899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).