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

C22H24N2O3 — CID 55835518

IUPAC4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(OCCCC)cc2)c1
InChIInChI=1S/C22H24N2O3/c1-4-6-14-27-20-12-10-18(11-13-20)22(26)24(3)16-21(25)23-19-9-7-8-17(5-2)15-19/h2,7-13,15H,4,6,14,16H2,1,3H3,(H,23,25)
InChIKeyQEELYWDURSRIFH-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.56
Rot. Bonds8

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

4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide (PubChem CID 55835518) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
PubChem CID55835518
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(OCCCC)cc2)c1
InChIInChI=1S/C22H24N2O3/c1-4-6-14-27-20-12-10-18(11-13-20)22(26)24(3)16-21(25)23-19-9-7-8-17(5-2)15-19/h2,7-13,15H,4,6,14,16H2,1,3H3,(H,23,25)
InChIKeyQEELYWDURSRIFH-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2H-triazolo[4,5-b]pyridine-6-carboxamide
CID 75440945
N-[2-(3-ethynylanilino)-2-oxoethyl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 55834895
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
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide
CID 55957168
N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide
CID 55879730
4-(2-amino-2-oxoethoxy)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 9092005
N-(3-ethynylphenyl)-2-[[2-(4-propanoylphenoxy)acetyl]amino]acetamide
CID 55836547
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 60556788
N-(3-ethynylphenyl)-2-[(2-hydroxy-3-phenoxypropyl)-methylamino]acetamide
CID 110898643

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide (CID 55835518) is 4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide is C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(OCCCC)cc2)c1.
What is the InChIKey of 4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide?
The InChIKey is QEELYWDURSRIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-6-14-27-20-12-10-18(11-13-20)22(26)24(3)16-21(25)23-19-9-7-8-17(5-2)15-19/h2,7-13,15H,4,6,14,16H2,1,3H3,(H,23,25).
What are the key properties of 4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide?
4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide has a molecular weight of 364.45 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 55835518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).