2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide

C20H21N3O2 — CID 90550453

IUPAC2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C20H21N3O2/c1-21-20(25)18-12-5-4-8-15(18)10-7-13-22-19(24)16-9-6-11-17(14-16)23(2)3/h4-6,8-9,11-12,14H,13H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyZYMGPFHOSWGUFT-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.89
Rot. Bonds4

About 2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide

2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide (PubChem CID 90550453) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide
PubChem CID90550453
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C20H21N3O2/c1-21-20(25)18-12-5-4-8-15(18)10-7-13-22-19(24)16-9-6-11-17(14-16)23(2)3/h4-6,8-9,11-12,14H,13H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyZYMGPFHOSWGUFT-UHFFFAOYSA-N
XLogP1.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide
CID 90550311
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide
CID 90549625
2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide
CID 90580556
4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550468
2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide
CID 90550335
N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 90550236
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
N-(2-cyanopropyl)-3-(dimethylamino)benzamide
CID 62652034
3-(dimethylamino)-N-pent-3-ynylbenzamide
CID 115977332
2-[3-[[2-(4-fluorophenyl)acetyl]amino]prop-1-ynyl]-N-methylbenzamide
CID 90550373
3-(dimethylamino)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90552532
2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 90550228

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide?
The IUPAC name of 2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide (CID 90550453) is 2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide.
What is the SMILES notation for 2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide?
The canonical SMILES for 2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide is CNC(=O)c1ccccc1C#CCNC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of 2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide?
The InChIKey is ZYMGPFHOSWGUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-21-20(25)18-12-5-4-8-15(18)10-7-13-22-19(24)16-9-6-11-17(14-16)23(2)3/h4-6,8-9,11-12,14H,13H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of 2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide?
2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide has a molecular weight of 335.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide is sourced from PubChem (CID 90550453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).