2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid

C25H33NO7 — CID 2902419

IUPAC2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid
SMILESCCCOc1ccc(C(C(=O)OCCN(CC)CC)c2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H31NO3.C2H2O4/c1-4-17-26-21-14-12-20(13-15-21)22(19-10-8-7-9-11-19)23(25)27-18-16-24(5-2)6-3;3-1(4)2(5)6/h7-15,22H,4-6,16-18H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyOQICIDSUDXQJDQ-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.65
Rot. Bonds11

About 2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid

2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid (PubChem CID 2902419) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid
PubChem CID2902419
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid
SMILESCCCOc1ccc(C(C(=O)OCCN(CC)CC)c2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H31NO3.C2H2O4/c1-4-17-26-21-14-12-20(13-15-21)22(19-10-8-7-9-11-19)23(25)27-18-16-24(5-2)6-3;3-1(4)2(5)6/h7-15,22H,4-6,16-18H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyOQICIDSUDXQJDQ-UHFFFAOYSA-N
XLogP3.65
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 4934
Olopatadine
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Methantheline Bromide
CID 5883
Methantheline
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Coralgil
CID 66143
Xanthene-9-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride
CID 214169
4-{2-[2-(2-Biphenylyloxy)ethoxy]ethyl}morpholine oxalate
CID 2923755
4-[5-(4-Isopropylphenoxy)pentyl]morpholine
CID 24761434
1-[4-(4-Tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid
CID 24792257
1-[4-(4-Isopropylphenoxy)butyl]piperidine
CID 24792262
(E)-Olopatadine
CID 60865
dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2172352

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid?
The IUPAC name of 2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid (CID 2902419) is 2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid.
What is the SMILES notation for 2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid?
The canonical SMILES for 2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid is CCCOc1ccc(C(C(=O)OCCN(CC)CC)c2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid?
The InChIKey is OQICIDSUDXQJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3.C2H2O4/c1-4-17-26-21-14-12-20(13-15-21)22(19-10-8-7-9-11-19)23(25)27-18-16-24(5-2)6-3;3-1(4)2(5)6/h7-15,22H,4-6,16-18H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid?
2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid has a molecular weight of 459.54 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-phenyl-2-(4-propoxyphenyl)acetate;oxalic acid is sourced from PubChem (CID 2902419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).