2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate

C25H33NO3 — CID 24840421

IUPAC2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
SMILESCCN(CC)CCOC(=O)C(O)(Cc1ccccc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H33NO3/c1-3-26(4-2)16-17-29-24(27)25(28,19-20-10-6-5-7-11-20)23-15-14-21-12-8-9-13-22(21)18-23/h5-7,10-11,14-15,18,28H,3-4,8-9,12-13,16-17,19H2,1-2H3
InChIKeyTUZADEMAJRLSNB-UHFFFAOYSA-N
MW395.54 g/mol
LogP3.88
Rot. Bonds9

About 2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate

2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate (PubChem CID 24840421) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
PubChem CID24840421
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
SMILESCCN(CC)CCOC(=O)C(O)(Cc1ccccc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H33NO3/c1-3-26(4-2)16-17-29-24(27)25(28,19-20-10-6-5-7-11-20)23-15-14-21-12-8-9-13-22(21)18-23/h5-7,10-11,14-15,18,28H,3-4,8-9,12-13,16-17,19H2,1-2H3
InChIKeyTUZADEMAJRLSNB-UHFFFAOYSA-N
XLogP3.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benactyzine
CID 9330
Oxybutynin
CID 4634
Oxybutynin Hydrochloride
CID 91505
Mepenzolate
CID 4057
Oxyphenonium
CID 5749
Oxyphenonium Bromide
CID 5748
Pipenzolate
CID 4832
Mepenzolate Bromide
CID 6461
Benactyzine Hydrochloride
CID 66448
Esoxybutynin
CID 206530
Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-methyl-3-piperidinyl ester
CID 62495
1-Ethyl-3-piperidinyl alpha-hydroxy-alpha-phenylbenzeneacetate
CID 62504

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate?
The IUPAC name of 2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate (CID 24840421) is 2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate?
The canonical SMILES for 2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate is CCN(CC)CCOC(=O)C(O)(Cc1ccccc1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate?
The InChIKey is TUZADEMAJRLSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-3-26(4-2)16-17-29-24(27)25(28,19-20-10-6-5-7-11-20)23-15-14-21-12-8-9-13-22(21)18-23/h5-7,10-11,14-15,18,28H,3-4,8-9,12-13,16-17,19H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate?
2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate has a molecular weight of 395.54 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate is sourced from PubChem (CID 24840421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).