4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide

C18H16N2O3 — CID 90549800

IUPAC4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)COc2ccccc2)cc1
InChIInChI=1S/C18H16N2O3/c19-18(22)15-10-8-14(9-11-15)5-4-12-20-17(21)13-23-16-6-2-1-3-7-16/h1-3,6-11H,12-13H2,(H2,19,22)(H,20,21)
InChIKeyVXQGEYBJWUJTJO-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.33
Rot. Bonds5

About 4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide

4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide (PubChem CID 90549800) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
PubChem CID90549800
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)COc2ccccc2)cc1
InChIInChI=1S/C18H16N2O3/c19-18(22)15-10-8-14(9-11-15)5-4-12-20-17(21)13-23-16-6-2-1-3-7-16/h1-3,6-11H,12-13H2,(H2,19,22)(H,20,21)
InChIKeyVXQGEYBJWUJTJO-UHFFFAOYSA-N
XLogP1.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.33
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,N-dimethyl-4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90550076
4-[3-(3-phenylpropanoylamino)prop-1-ynyl]benzamide
CID 90549829
4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide
CID 90549830
N-(3-phenylprop-2-ynyl)-2-(4-propanoylphenoxy)acetamide
CID 51326556
4-[3-(4-chlorobutanoylamino)prop-1-ynyl]benzamide
CID 90549739
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
CID 90549738
4-[2-(benzylamino)-2-oxoethoxy]benzamide
CID 7931534
4-[3-[(2-naphthalen-1-ylacetyl)amino]prop-1-ynyl]benzamide
CID 90549825
2-(4-chloro-3,5-dimethylphenoxy)-N-(3-phenylprop-2-ynyl)acetamide
CID 86992179
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90549535
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide (CID 90549800) is 4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCNC(=O)COc2ccccc2)cc1.
What is the InChIKey of 4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide?
The InChIKey is VXQGEYBJWUJTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c19-18(22)15-10-8-14(9-11-15)5-4-12-20-17(21)13-23-16-6-2-1-3-7-16/h1-3,6-11H,12-13H2,(H2,19,22)(H,20,21).
What are the key properties of 4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide?
4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide has a molecular weight of 308.34 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90549800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).