2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide

C20H21N3O3 — CID 90580556

IUPAC2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide
SMILESCN(C)c1cccc(C(=O)NCC#CCOc2ccccc2C(N)=O)c1
InChIInChI=1S/C20H21N3O3/c1-23(2)16-9-7-8-15(14-16)20(25)22-12-5-6-13-26-18-11-4-3-10-17(18)19(21)24/h3-4,7-11,14H,12-13H2,1-2H3,(H2,21,24)(H,22,25)
InChIKeyISMJFDSCZHSVES-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.66
Rot. Bonds6

About 2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide

2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide (PubChem CID 90580556) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide.

Molecular Properties

Compound Name2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide
PubChem CID90580556
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide
SMILESCN(C)c1cccc(C(=O)NCC#CCOc2ccccc2C(N)=O)c1
InChIInChI=1S/C20H21N3O3/c1-23(2)16-9-7-8-15(14-16)20(25)22-12-5-6-13-26-18-11-4-3-10-17(18)19(21)24/h3-4,7-11,14H,12-13H2,1-2H3,(H2,21,24)(H,22,25)
InChIKeyISMJFDSCZHSVES-UHFFFAOYSA-N
XLogP1.66
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490
3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide
CID 90578605
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532
2-[3-[[3-(dimethylamino)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide
CID 90550453
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide
CID 90580480
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide
CID 71803293
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
CID 71803254
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90580413
ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
2-(benzamidomethoxy)benzamide
CID 141178431
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90580562

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide?
The IUPAC name of 2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide (CID 90580556) is 2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide.
What is the SMILES notation for 2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide?
The canonical SMILES for 2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide is CN(C)c1cccc(C(=O)NCC#CCOc2ccccc2C(N)=O)c1.
What is the InChIKey of 2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide?
The InChIKey is ISMJFDSCZHSVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-23(2)16-9-7-8-15(14-16)20(25)22-12-5-6-13-26-18-11-4-3-10-17(18)19(21)24/h3-4,7-11,14H,12-13H2,1-2H3,(H2,21,24)(H,22,25).
What are the key properties of 2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide?
2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide has a molecular weight of 351.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide is sourced from PubChem (CID 90580556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).