2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine

C22H39N3O2 — CID 111716504

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCOCCc1ccccc1
InChIInChI=1S/C22H39N3O2/c1-4-22(5-2,14-16-26)19-25-21(23-6-3)24-15-10-17-27-18-13-20-11-8-7-9-12-20/h7-9,11-12,26H,4-6,10,13-19H2,1-3H3,(H2,23,24,25)
InChIKeyNVDDBTUINLKJKX-UHFFFAOYSA-N
MW377.57 g/mol
LogP3.38
Rot. Bonds14

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine (PubChem CID 111716504) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
PubChem CID111716504
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCOCCc1ccccc1
InChIInChI=1S/C22H39N3O2/c1-4-22(5-2,14-16-26)19-25-21(23-6-3)24-15-10-17-27-18-13-20-11-8-7-9-12-20/h7-9,11-12,26H,4-6,10,13-19H2,1-3H3,(H2,23,24,25)
InChIKeyNVDDBTUINLKJKX-UHFFFAOYSA-N
XLogP3.38
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 53.38
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-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111607438
1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716686
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine
CID 111227861
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111789846
1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111715939
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111654901
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111714875
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111716535
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine
CID 109419646
1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111199186
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111716411
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110938885

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine (CID 111716504) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine is CCN/C(=N\CC(CC)(CC)CCO)NCCCOCCc1ccccc1.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine?
The InChIKey is NVDDBTUINLKJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-4-22(5-2,14-16-26)19-25-21(23-6-3)24-15-10-17-27-18-13-20-11-8-7-9-12-20/h7-9,11-12,26H,4-6,10,13-19H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine has a molecular weight of 377.57 g/mol, XLogP of 3.38, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111716504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).