2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C24H42N4O2 — CID 111644998

IUPAC2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCOCC1CCOCC1
InChIInChI=1S/C24H42N4O2/c1-4-25-24(26-15-10-16-30-20-21-13-17-29-18-14-21)27-19-23(28(5-2)6-3)22-11-8-7-9-12-22/h7-9,11-12,21,23H,4-6,10,13-20H2,1-3H3,(H2,25,26,27)
InChIKeyCAWGSEBFWMEESE-UHFFFAOYSA-N
MW418.63 g/mol
LogP3.46
Rot. Bonds13

About 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111644998) has the molecular formula C24H42N4O2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111644998
Molecular FormulaC24H42N4O2
Molecular Weight418.63 g/mol
Exact Mass418.33
IUPAC Name2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCOCC1CCOCC1
InChIInChI=1S/C24H42N4O2/c1-4-25-24(26-15-10-16-30-20-21-13-17-29-18-14-21)27-19-23(28(5-2)6-3)22-11-8-7-9-12-22/h7-9,11-12,21,23H,4-6,10,13-20H2,1-3H3,(H2,25,26,27)
InChIKeyCAWGSEBFWMEESE-UHFFFAOYSA-N
XLogP3.46
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643396
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111986737
1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111988326
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111986738
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647288
2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644667
2-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111643811
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897
1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 111392401
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111646771
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646773
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643385

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111644998) is 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCOCC1CCOCC1.
What is the InChIKey of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is CAWGSEBFWMEESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O2/c1-4-25-24(26-15-10-16-30-20-21-13-17-29-18-14-21)27-19-23(28(5-2)6-3)22-11-8-7-9-12-22/h7-9,11-12,21,23H,4-6,10,13-20H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 418.63 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111644998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).