2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide

C21H22N2O5 — CID 71803254

IUPAC2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
SMILESCOc1ccc(CC(=O)NCC#CCOc2ccccc2C(N)=O)cc1OC
InChIInChI=1S/C21H22N2O5/c1-26-18-10-9-15(13-19(18)27-2)14-20(24)23-11-5-6-12-28-17-8-4-3-7-16(17)21(22)25/h3-4,7-10,13H,11-12,14H2,1-2H3,(H2,22,25)(H,23,24)
InChIKeyNCNVKSZJTHDIOZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.54
Rot. Bonds8

About 2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide

2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide (PubChem CID 71803254) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide.

Molecular Properties

Compound Name2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
PubChem CID71803254
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
SMILESCOc1ccc(CC(=O)NCC#CCOc2ccccc2C(N)=O)cc1OC
InChIInChI=1S/C21H22N2O5/c1-26-18-10-9-15(13-19(18)27-2)14-20(24)23-11-5-6-12-28-17-8-4-3-7-16(17)21(22)25/h3-4,7-10,13H,11-12,14H2,1-2H3,(H2,22,25)(H,23,24)
InChIKeyNCNVKSZJTHDIOZ-UHFFFAOYSA-N
XLogP1.54
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.54
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

2-[4-[(2-thiophen-2-ylacetyl)amino]but-2-ynoxy]benzamide
CID 71803258
2-[4-[[2-(3-methoxyphenoxy)acetyl]amino]but-2-ynoxy]benzamide
CID 90580499
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90580562
2-[4-(benzylcarbamoylamino)but-2-ynoxy]benzamide
CID 71803302
2-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]benzamide
CID 90580585
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 90580558
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 90575655
ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
2-but-2-ynoxybenzamide
CID 177469094

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide?
The IUPAC name of 2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide (CID 71803254) is 2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide.
What is the SMILES notation for 2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide?
The canonical SMILES for 2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide is COc1ccc(CC(=O)NCC#CCOc2ccccc2C(N)=O)cc1OC.
What is the InChIKey of 2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide?
The InChIKey is NCNVKSZJTHDIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-26-18-10-9-15(13-19(18)27-2)14-20(24)23-11-5-6-12-28-17-8-4-3-7-16(17)21(22)25/h3-4,7-10,13H,11-12,14H2,1-2H3,(H2,22,25)(H,23,24).
What are the key properties of 2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide?
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide has a molecular weight of 382.42 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide is sourced from PubChem (CID 71803254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).