N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide

C21H20N2O3 — CID 3118305

IUPACN-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
SMILESCc1ccc(NC(NC(=O)c2ccco2)C(=O)c2ccccc2)cc1C
InChIInChI=1S/C21H20N2O3/c1-14-10-11-17(13-15(14)2)22-20(19(24)16-7-4-3-5-8-16)23-21(25)18-9-6-12-26-18/h3-13,20,22H,1-2H3,(H,23,25)
InChIKeyZWDMGGLKEQSLPT-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.95
Rot. Bonds6

About N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide

N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide (PubChem CID 3118305) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
PubChem CID3118305
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
SMILESCc1ccc(NC(NC(=O)c2ccco2)C(=O)c2ccccc2)cc1C
InChIInChI=1S/C21H20N2O3/c1-14-10-11-17(13-15(14)2)22-20(19(24)16-7-4-3-5-8-16)23-21(25)18-9-6-12-26-18/h3-13,20,22H,1-2H3,(H,23,25)
InChIKeyZWDMGGLKEQSLPT-UHFFFAOYSA-N
XLogP3.95
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide?
The IUPAC name of N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide (CID 3118305) is N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide is Cc1ccc(NC(NC(=O)c2ccco2)C(=O)c2ccccc2)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide?
The InChIKey is ZWDMGGLKEQSLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-10-11-17(13-15(14)2)22-20(19(24)16-7-4-3-5-8-16)23-21(25)18-9-6-12-26-18/h3-13,20,22H,1-2H3,(H,23,25).
What are the key properties of N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide?
N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide is sourced from PubChem (CID 3118305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).