3,4-diethoxy-N-pent-3-ynylbenzamide

C16H21NO3 — CID 115977163

IUPAC3,4-diethoxy-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C16H21NO3/c1-4-7-8-11-17-16(18)13-9-10-14(19-5-2)15(12-13)20-6-3/h9-10,12H,5-6,8,11H2,1-3H3,(H,17,18)
InChIKeyYXXXAPRESAYIEF-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.63
Rot. Bonds7

About 3,4-diethoxy-N-pent-3-ynylbenzamide

3,4-diethoxy-N-pent-3-ynylbenzamide (PubChem CID 115977163) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3,4-diethoxy-N-pent-3-ynylbenzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-pent-3-ynylbenzamide
PubChem CID115977163
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3,4-diethoxy-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C16H21NO3/c1-4-7-8-11-17-16(18)13-9-10-14(19-5-2)15(12-13)20-6-3/h9-10,12H,5-6,8,11H2,1-3H3,(H,17,18)
InChIKeyYXXXAPRESAYIEF-UHFFFAOYSA-N
XLogP2.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-diethoxy-N-pent-3-ynylbenzamide 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

3,4-diethoxy-N-[2-(propylamino)ethyl]benzamide
CID 62658818
N-(2-aminoethyl)-3-ethoxy-4-propoxybenzamide
CID 119384376
3,4-diethoxy-N-(5-hydroxypentyl)benzamide
CID 107319057
3-amino-4-methyl-N-pent-3-ynylbenzamide
CID 116642528
N-pent-3-ynyl-3-propoxybenzamide
CID 115977193
N-(3-aminobutyl)-3-ethoxy-4-propoxybenzamide
CID 119498085
3,4-diethoxy-N-(2-methylpropyl)benzamide
CID 918264
3,4-diethoxy-N-(3-hydroxy-4,4-dimethylpentyl)benzamide
CID 90523428
3-ethoxy-N-(2-methoxyethyl)-4-(2-phenoxyethoxy)benzamide
CID 35810602
N-[2-(4-aminophenyl)ethyl]-3-ethoxy-4-propoxybenzamide;hydrochloride
CID 119548952
2-chloro-N-pent-3-ynylpyridine-4-carboxamide
CID 115977384
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide
CID 90549485

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-pent-3-ynylbenzamide?
The IUPAC name of 3,4-diethoxy-N-pent-3-ynylbenzamide (CID 115977163) is 3,4-diethoxy-N-pent-3-ynylbenzamide.
What is the SMILES notation for 3,4-diethoxy-N-pent-3-ynylbenzamide?
The canonical SMILES for 3,4-diethoxy-N-pent-3-ynylbenzamide is CC#CCCNC(=O)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 3,4-diethoxy-N-pent-3-ynylbenzamide?
The InChIKey is YXXXAPRESAYIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-7-8-11-17-16(18)13-9-10-14(19-5-2)15(12-13)20-6-3/h9-10,12H,5-6,8,11H2,1-3H3,(H,17,18).
What are the key properties of 3,4-diethoxy-N-pent-3-ynylbenzamide?
3,4-diethoxy-N-pent-3-ynylbenzamide has a molecular weight of 275.35 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-pent-3-ynylbenzamide is sourced from PubChem (CID 115977163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).