N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide

C20H20N2O2 — CID 90549625

IUPACN-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide
SMILESCC(=O)c1ccc(C#CCNC(=O)c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C20H20N2O2/c1-15(23)17-11-9-16(10-12-17)6-5-13-21-20(24)18-7-4-8-19(14-18)22(2)3/h4,7-12,14H,13H2,1-3H3,(H,21,24)
InChIKeyHOLLILDKHIYVJA-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.74
Rot. Bonds4

About N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide

N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide (PubChem CID 90549625) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide
PubChem CID90549625
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC NameN-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide
SMILESCC(=O)c1ccc(C#CCNC(=O)c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C20H20N2O2/c1-15(23)17-11-9-16(10-12-17)6-5-13-21-20(24)18-7-4-8-19(14-18)22(2)3/h4,7-12,14H,13H2,1-3H3,(H,21,24)
InChIKeyHOLLILDKHIYVJA-UHFFFAOYSA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-methoxybenzamide
CID 90551830
3-(dimethylamino)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90552532
2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide
CID 90550453
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide
CID 90549499
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide
CID 90549485
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
CID 90549483
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90551779
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
CID 90549491
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
CID 90551871
3-(dimethylamino)-N-pent-3-ynylbenzamide
CID 115977332

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide?
The IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide (CID 90549625) is N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide?
The canonical SMILES for N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide is CC(=O)c1ccc(C#CCNC(=O)c2cccc(N(C)C)c2)cc1.
What is the InChIKey of N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide?
The InChIKey is HOLLILDKHIYVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-15(23)17-11-9-16(10-12-17)6-5-13-21-20(24)18-7-4-8-19(14-18)22(2)3/h4,7-12,14H,13H2,1-3H3,(H,21,24).
What are the key properties of N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide?
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide has a molecular weight of 320.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide is sourced from PubChem (CID 90549625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).