3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide

C22H24N2O4 — CID 55835265

IUPAC3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(OCC)c(OCC)c2)c1
InChIInChI=1S/C22H24N2O4/c1-5-16-9-8-10-18(13-16)23-21(25)15-24(4)22(26)17-11-12-19(27-6-2)20(14-17)28-7-3/h1,8-14H,6-7,15H2,2-4H3,(H,23,25)
InChIKeyNTNCDKVSRFRBJS-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.18
Rot. Bonds8

About 3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide

3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide (PubChem CID 55835265) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
PubChem CID55835265
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(OCC)c(OCC)c2)c1
InChIInChI=1S/C22H24N2O4/c1-5-16-9-8-10-18(13-16)23-21(25)15-24(4)22(26)17-11-12-19(27-6-2)20(14-17)28-7-3/h1,8-14H,6-7,15H2,2-4H3,(H,23,25)
InChIKeyNTNCDKVSRFRBJS-UHFFFAOYSA-N
XLogP3.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835518
3-(2-ethoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55811040
4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 8501398
3-ethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-4-methoxybenzamide
CID 55834639
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide
CID 55958832
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
3,5-dichloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 31186118
N-(2-anilino-2-oxoethyl)-3-ethoxy-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 46425050
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
CID 46628154
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2H-triazolo[4,5-b]pyridine-6-carboxamide
CID 75440945
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethoxy-N-methyl-4-propoxybenzamide
CID 26619678
4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9392082

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide (CID 55835265) is 3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide is C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(OCC)c(OCC)c2)c1.
What is the InChIKey of 3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide?
The InChIKey is NTNCDKVSRFRBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-5-16-9-8-10-18(13-16)23-21(25)15-24(4)22(26)17-11-12-19(27-6-2)20(14-17)28-7-3/h1,8-14H,6-7,15H2,2-4H3,(H,23,25).
What are the key properties of 3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide?
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide has a molecular weight of 380.44 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 55835265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).