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

C25H23N3O3 — CID 55957168

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2ccccc2Nc2ccc(OC)cc2)c1
InChIInChI=1S/C25H23N3O3/c1-4-18-8-7-9-20(16-18)27-24(29)17-28(2)25(30)22-10-5-6-11-23(22)26-19-12-14-21(31-3)15-13-19/h1,5-16,26H,17H2,2-3H3,(H,27,29)
InChIKeyRIJSZLZDRSDQEP-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.13
Rot. Bonds7

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

N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide (PubChem CID 55957168) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide
PubChem CID55957168
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2ccccc2Nc2ccc(OC)cc2)c1
InChIInChI=1S/C25H23N3O3/c1-4-18-8-7-9-20(16-18)27-24(29)17-28(2)25(30)22-10-5-6-11-23(22)26-19-12-14-21(31-3)15-13-19/h1,5-16,26H,17H2,2-3H3,(H,27,29)
InChIKeyRIJSZLZDRSDQEP-UHFFFAOYSA-N
XLogP4.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 39122596
4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835518
2-(4-methoxyanilino)-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzamide
CID 55720016
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide
CID 28564126
2-[(4-methoxybenzoyl)amino]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 38008073
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
2-ethoxy-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 2481404
N-(2-cyanoethyl)-2-(4-methoxyanilino)-N-methylbenzamide
CID 60609840
N-(2-hydroxy-2-methylpropyl)-2-(4-methoxyanilino)-N-methylbenzamide
CID 111663042
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 55958188
3-cyano-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 7719235

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide (CID 55957168) is N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide is C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccccc2Nc2ccc(OC)cc2)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide?
The InChIKey is RIJSZLZDRSDQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-4-18-8-7-9-20(16-18)27-24(29)17-28(2)25(30)22-10-5-6-11-23(22)26-19-12-14-21(31-3)15-13-19/h1,5-16,26H,17H2,2-3H3,(H,27,29).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide has a molecular weight of 413.48 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide is sourced from PubChem (CID 55957168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).