N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide

C20H19NO4 — CID 90549483

IUPACN-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC#Cc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C20H19NO4/c1-14(22)16-8-6-15(7-9-16)5-4-10-21-20(23)17-11-18(24-2)13-19(12-17)25-3/h6-9,11-13H,10H2,1-3H3,(H,21,23)
InChIKeyZRLZSJVSVNZENG-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.69
Rot. Bonds5

About N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide

N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide (PubChem CID 90549483) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
PubChem CID90549483
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC NameN-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC#Cc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C20H19NO4/c1-14(22)16-8-6-15(7-9-16)5-4-10-21-20(23)17-11-18(24-2)13-19(12-17)25-3/h6-9,11-13H,10H2,1-3H3,(H,21,23)
InChIKeyZRLZSJVSVNZENG-UHFFFAOYSA-N
XLogP2.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(4-fluorophenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
CID 90548123
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide
CID 90549499
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide
CID 90549485
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 90553295
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-methoxybenzamide
CID 90551830
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide
CID 90549625
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
CID 90549491
N-[3-(4-acetylphenyl)prop-2-ynyl]furan-2-carboxamide
CID 90549562
3,5-dimethoxy-N-(2-oxopropyl)benzamide
CID 64996551
4-(diethylsulfamoyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549009
N-ethyl-3,5-dimethoxybenzamide
CID 4286127
N-[4-(4-acetylanilino)phenyl]-3,5-dimethoxybenzamide
CID 112988213

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide (CID 90549483) is N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCC#Cc2ccc(C(C)=O)cc2)c1.
What is the InChIKey of N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide?
The InChIKey is ZRLZSJVSVNZENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-14(22)16-8-6-15(7-9-16)5-4-10-21-20(23)17-11-18(24-2)13-19(12-17)25-3/h6-9,11-13H,10H2,1-3H3,(H,21,23).
What are the key properties of N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide?
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide has a molecular weight of 337.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 90549483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).