N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H20N2O4 — CID 90551675

IUPACN-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=O)Nc1ccc(C#CCNC(=O)C2Oc3ccccc3OC2C)cc1
InChIInChI=1S/C21H20N2O4/c1-14-20(27-19-8-4-3-7-18(19)26-14)21(25)22-13-5-6-16-9-11-17(12-10-16)23-15(2)24/h3-4,7-12,14,20H,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyZEQXIMDCMPDAKS-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.34
Rot. Bonds3

About N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 90551675) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID90551675
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC NameN-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=O)Nc1ccc(C#CCNC(=O)C2Oc3ccccc3OC2C)cc1
InChIInChI=1S/C21H20N2O4/c1-14-20(27-19-8-4-3-7-18(19)26-14)21(25)22-13-5-6-16-9-11-17(12-10-16)23-15(2)24/h3-4,7-12,14,20H,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyZEQXIMDCMPDAKS-UHFFFAOYSA-N
XLogP2.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 90551675) is N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(=O)Nc1ccc(C#CCNC(=O)C2Oc3ccccc3OC2C)cc1.
What is the InChIKey of N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZEQXIMDCMPDAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-14-20(27-19-8-4-3-7-18(19)26-14)21(25)22-13-5-6-16-9-11-17(12-10-16)23-15(2)24/h3-4,7-12,14,20H,13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 90551675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).