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

C22H23NO4 — CID 90549485

IUPACN-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC#Cc2ccc(C(C)=O)cc2)cc1OCC
InChIInChI=1S/C22H23NO4/c1-4-26-20-13-12-19(15-21(20)27-5-2)22(25)23-14-6-7-17-8-10-18(11-9-17)16(3)24/h8-13,15H,4-5,14H2,1-3H3,(H,23,25)
InChIKeyRDXLXADKFRGKMO-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.47
Rot. Bonds7

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

N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide (PubChem CID 90549485) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide
PubChem CID90549485
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC NameN-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC#Cc2ccc(C(C)=O)cc2)cc1OCC
InChIInChI=1S/C22H23NO4/c1-4-26-20-13-12-19(15-21(20)27-5-2)22(25)23-14-6-7-17-8-10-18(11-9-17)16(3)24/h8-13,15H,4-5,14H2,1-3H3,(H,23,25)
InChIKeyRDXLXADKFRGKMO-UHFFFAOYSA-N
XLogP3.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetylphenyl)prop-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
CID 90549519
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide
CID 90549499
3,4-diethoxy-N-pent-3-ynylbenzamide
CID 115977163
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90574825
3,4-diethoxy-N-(2-methylpropyl)benzamide
CID 918264
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90577265
3-ethoxy-4-methoxy-N-prop-2-ynylbenzamide
CID 18109976
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
CID 90550070
3,4-diethoxy-N-[2-(propylamino)ethyl]benzamide
CID 62658818
N-[2-(diethylamino)-2-oxoethyl]-3,4-diethoxybenzamide
CID 34837733
N-(2-cyanopropyl)-3,4-diethoxybenzamide
CID 62653111
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90549535

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide (CID 90549485) is N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NCC#Cc2ccc(C(C)=O)cc2)cc1OCC.
What is the InChIKey of N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide?
The InChIKey is RDXLXADKFRGKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-4-26-20-13-12-19(15-21(20)27-5-2)22(25)23-14-6-7-17-8-10-18(11-9-17)16(3)24/h8-13,15H,4-5,14H2,1-3H3,(H,23,25).
What are the key properties of N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide?
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide has a molecular weight of 365.43 g/mol, XLogP of 3.47, 7 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]-3,4-diethoxybenzamide is sourced from PubChem (CID 90549485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).