N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide

C19H18N2O2 — CID 46529788

IUPACN-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide
SMILESC#Cc1cccc(NC(=O)CCNC(=O)c2ccccc2C)c1
InChIInChI=1S/C19H18N2O2/c1-3-15-8-6-9-16(13-15)21-18(22)11-12-20-19(23)17-10-5-4-7-14(17)2/h1,4-10,13H,11-12H2,2H3,(H,20,23)(H,21,22)
InChIKeyOIJSPMFTCVFUMV-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.73
Rot. Bonds5

About N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide

N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide (PubChem CID 46529788) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide
PubChem CID46529788
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC NameN-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide
SMILESC#Cc1cccc(NC(=O)CCNC(=O)c2ccccc2C)c1
InChIInChI=1S/C19H18N2O2/c1-3-15-8-6-9-16(13-15)21-18(22)11-12-20-19(23)17-10-5-4-7-14(17)2/h1,4-10,13H,11-12H2,2H3,(H,20,23)(H,21,22)
InChIKeyOIJSPMFTCVFUMV-UHFFFAOYSA-N
XLogP2.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide
CID 134043041
2-methyl-N-[3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]benzamide
CID 26017533
N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852147
N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 51090668
N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide
CID 47028332
N-[3-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-oxopropyl]-2-methylbenzamide
CID 34333863
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
methyl 4-[3-[(2-methylbenzoyl)amino]propanoylamino]benzoate
CID 26688492
N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide
CID 26921450
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide
CID 27160887
N-[3-(3-cyanoanilino)-3-oxopropyl]-4-(2-methylphenyl)benzamide
CID 142065302
2-chloro-N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]benzamide
CID 7962908

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide?
The IUPAC name of N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide (CID 46529788) is N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide?
The canonical SMILES for N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide is C#Cc1cccc(NC(=O)CCNC(=O)c2ccccc2C)c1.
What is the InChIKey of N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide?
The InChIKey is OIJSPMFTCVFUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-3-15-8-6-9-16(13-15)21-18(22)11-12-20-19(23)17-10-5-4-7-14(17)2/h1,4-10,13H,11-12H2,2H3,(H,20,23)(H,21,22).
What are the key properties of N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide?
N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide has a molecular weight of 306.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide is sourced from PubChem (CID 46529788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).