2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide

C19H19N3O3 — CID 90580583

IUPAC2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide
SMILESCc1ccc(NC(=O)NCC#CCOc2ccccc2C(N)=O)cc1
InChIInChI=1S/C19H19N3O3/c1-14-8-10-15(11-9-14)22-19(24)21-12-4-5-13-25-17-7-3-2-6-16(17)18(20)23/h2-3,6-11H,12-13H2,1H3,(H2,20,23)(H2,21,22,24)
InChIKeyJQNNDQXEHJIJOX-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.30
Rot. Bonds5

About 2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide

2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide (PubChem CID 90580583) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide
PubChem CID90580583
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide
SMILESCc1ccc(NC(=O)NCC#CCOc2ccccc2C(N)=O)cc1
InChIInChI=1S/C19H19N3O3/c1-14-8-10-15(11-9-14)22-19(24)21-12-4-5-13-25-17-7-3-2-6-16(17)18(20)23/h2-3,6-11H,12-13H2,1H3,(H2,20,23)(H2,21,22,24)
InChIKeyJQNNDQXEHJIJOX-UHFFFAOYSA-N
XLogP2.30
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]benzamide
CID 90580585
2-[4-(benzylcarbamoylamino)but-2-ynoxy]benzamide
CID 71803302
ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575380
2-(4-aminobut-2-ynoxy)benzamide
CID 126851898
2-but-2-ynoxybenzamide
CID 177469094
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532
1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
CID 90574611
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide
CID 90580480
2-[4-[(2-thiophen-2-ylacetyl)amino]but-2-ynoxy]benzamide
CID 71803258
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide?
The IUPAC name of 2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide (CID 90580583) is 2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide.
What is the SMILES notation for 2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide?
The canonical SMILES for 2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide is Cc1ccc(NC(=O)NCC#CCOc2ccccc2C(N)=O)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide?
The InChIKey is JQNNDQXEHJIJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-14-8-10-15(11-9-14)22-19(24)21-12-4-5-13-25-17-7-3-2-6-16(17)18(20)23/h2-3,6-11H,12-13H2,1H3,(H2,20,23)(H2,21,22,24).
What are the key properties of 2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide?
2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide has a molecular weight of 337.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide is sourced from PubChem (CID 90580583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).