2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate

C21H23NO3 — CID 17700

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IUPAC2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate
SMILESC#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3
InChIKeyQNPHCSSJLHAKSA-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.68
Rot. Bonds8

About 2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate

2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate (PubChem CID 17700) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate
PubChem CID17700
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate
SMILESC#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3
InChIKeyQNPHCSSJLHAKSA-UHFFFAOYSA-N
XLogP2.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benactyzine
CID 9330
Oxybutynin
CID 4634
Oxybutynin Hydrochloride
CID 91505
Propiverine
CID 4942
Oxyphenonium
CID 5749
Oxyphenonium Bromide
CID 5748
Benactyzine Hydrochloride
CID 66448
Esoxybutynin
CID 206530
Dimenoxadol
CID 17036
Ethanaminium, N,N-diethyl-2-((2-hydroxy-2,2-diphenylacetyl)oxy)-N-methyl-, bromide (1:1)
CID 18493
Propiverine Hydrochloride
CID 441412
Lachesine Chloride
CID 14415

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate?
The IUPAC name of 2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate (CID 17700) is 2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate?
The canonical SMILES for 2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate is C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate?
The InChIKey is QNPHCSSJLHAKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3.
What are the key properties of 2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate?
2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate has a molecular weight of 337.42 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxyacetate is sourced from PubChem (CID 17700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).