N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide

C23H26N2O5 — CID 90577265

IUPACN-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC#CCOc2cccc(NC(C)=O)c2)cc1OCC
InChIInChI=1S/C23H26N2O5/c1-4-28-21-12-11-18(15-22(21)29-5-2)23(27)24-13-6-7-14-30-20-10-8-9-19(16-20)25-17(3)26/h8-12,15-16H,4-5,13-14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyAQBWRZMLQNQRPX-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.25
Rot. Bonds9

About N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide

N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide (PubChem CID 90577265) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
PubChem CID90577265
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC#CCOc2cccc(NC(C)=O)c2)cc1OCC
InChIInChI=1S/C23H26N2O5/c1-4-28-21-12-11-18(15-22(21)29-5-2)23(27)24-13-6-7-14-30-20-10-8-9-19(16-20)25-17(3)26/h8-12,15-16H,4-5,13-14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyAQBWRZMLQNQRPX-UHFFFAOYSA-N
XLogP3.25
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90574825
N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide
CID 90577284
ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate
CID 90577240
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
N-(3-acetamidophenyl)-3-ethoxy-4-propoxybenzamide
CID 26103323
N-(3-acetamidophenyl)-4-ethoxy-3-methoxybenzamide
CID 26103493
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide
CID 90577329
N-[2-[3-(difluoromethoxy)anilino]-2-oxoethyl]-3,4-diethoxybenzamide
CID 55847529
N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide
CID 90577411
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90577336
3-acetamido-N-[2-[[2-(2-ethoxyphenoxy)acetyl]amino]ethyl]benzamide
CID 108541135
N-(3,4-diethoxyphenyl)acetamide
CID 13120229

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide (CID 90577265) is N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NCC#CCOc2cccc(NC(C)=O)c2)cc1OCC.
What is the InChIKey of N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide?
The InChIKey is AQBWRZMLQNQRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-4-28-21-12-11-18(15-22(21)29-5-2)23(27)24-13-6-7-14-30-20-10-8-9-19(16-20)25-17(3)26/h8-12,15-16H,4-5,13-14H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide?
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide has a molecular weight of 410.47 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 90577265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).