3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide

C16H21NO3 — CID 78970389

IUPAC3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CC)C(=O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C16H21NO3/c1-5-11-17(6-2)16(18)13-9-10-14(19-7-3)15(12-13)20-8-4/h1,9-10,12H,6-8,11H2,2-4H3
InChIKeyWEIHBUGIBGSYMI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.58
Rot. Bonds7

About 3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide

3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide (PubChem CID 78970389) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide
PubChem CID78970389
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CC)C(=O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C16H21NO3/c1-5-11-17(6-2)16(18)13-9-10-14(19-7-3)15(12-13)20-8-4/h1,9-10,12H,6-8,11H2,2-4H3
InChIKeyWEIHBUGIBGSYMI-UHFFFAOYSA-N
XLogP2.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911
N-ethyl-3-hydroxy-4-iodo-N-prop-2-ynylbenzamide
CID 104627858
3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide
CID 81435072
N,N-dibenzyl-3,4-diethoxybenzamide
CID 73441726
N-[2-(diethylamino)-2-oxoethyl]-3,4-diethoxybenzamide
CID 34837733
3,4-diethoxy-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801031
N-ethyl-N-prop-2-ynyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 78970661
bis(3,4-diethoxyphenyl)methanone
CID 135325793
3-amino-4-ethoxy-N-ethyl-N-propylbenzamide
CID 61094577
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide
CID 60593026
3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide
CID 52780861

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide?
The IUPAC name of 3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide (CID 78970389) is 3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide is C#CCN(CC)C(=O)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide?
The InChIKey is WEIHBUGIBGSYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-11-17(6-2)16(18)13-9-10-14(19-7-3)15(12-13)20-8-4/h1,9-10,12H,6-8,11H2,2-4H3.
What are the key properties of 3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide?
3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide has a molecular weight of 275.35 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 78970389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).