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

C27H26N2O3 — CID 90577336

IUPACN-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
SMILESCC(=O)Nc1cccc(OCC#CCNC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H26N2O3/c1-21(30)29-24-15-10-16-25(19-24)32-18-9-8-17-28-27(31)20-26(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-7,10-16,19,26H,17-18,20H2,1H3,(H,28,31)(H,29,30)
InChIKeyFBLVPPMWISRPEX-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.37
Rot. Bonds8

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

N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide (PubChem CID 90577336) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
PubChem CID90577336
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
SMILESCC(=O)Nc1cccc(OCC#CCNC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H26N2O3/c1-21(30)29-24-15-10-16-25(19-24)32-18-9-8-17-28-27(31)20-26(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-7,10-16,19,26H,17-18,20H2,1H3,(H,28,31)(H,29,30)
InChIKeyFBLVPPMWISRPEX-UHFFFAOYSA-N
XLogP4.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide
CID 90577329
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 90577383
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-(4-naphthalen-1-yloxybut-2-ynyl)-3,3-diphenylpropanamide
CID 121131597
N-(3-acetamidophenyl)-3,3-diphenylpropanamide
CID 1190632
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90576204
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 90577174
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90574890
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3-cyclopentylpropanamide
CID 90577231
N-[3-[4-(propan-2-ylsulfonylamino)but-2-ynoxy]phenyl]acetamide
CID 90577537
N-[3-(3-bromo-2-phenylpropoxy)phenyl]acetamide
CID 65016573

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide?
The IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide (CID 90577336) is N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide is CC(=O)Nc1cccc(OCC#CCNC(=O)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide?
The InChIKey is FBLVPPMWISRPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-21(30)29-24-15-10-16-25(19-24)32-18-9-8-17-28-27(31)20-26(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-7,10-16,19,26H,17-18,20H2,1H3,(H,28,31)(H,29,30).
What are the key properties of N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide?
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide has a molecular weight of 426.52 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide is sourced from PubChem (CID 90577336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).