[3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate

C18H29NO3 — CID 8645

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IUPAC[3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate
SMILESCCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1
InChIInChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3
InChIKeyORXLOAFNULMXBG-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.67
Rot. Bonds9

About [3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate

[3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate (PubChem CID 8645) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is [3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate
PubChem CID8645
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name[3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate
SMILESCCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1
InChIInChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3
InChIKeyORXLOAFNULMXBG-UHFFFAOYSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

((1S,5R)-8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) (2R)-3-Hydroxy-2-Phenylpropanoate
CID 637577
Adiphenine
CID 2031
Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
CID 154417
Cyclopentolate
CID 2905
Npc209773
CID 174174
(endo,Anti)-(1)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo(3.2.1)octane bromide
CID 657308
Cyclopentolate Hydrochloride
CID 22162
Caramiphen
CID 6472
Drofenine
CID 3166
Butamirate
CID 28892
Butetamate
CID 27368
Ipratropium
CID 657309

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate?
The IUPAC name of [3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate (CID 8645) is [3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate is CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1.
What is the InChIKey of [3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate?
The InChIKey is ORXLOAFNULMXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3.
What are the key properties of [3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate?
[3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate has a molecular weight of 307.43 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)-2,2-dimethylpropyl] 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 8645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).