N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide

C27H25N3O3 — CID 34310538

IUPACN-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide
SMILESCc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc1C
InChIInChI=1S/C27H25N3O3/c1-18-12-14-21(16-19(18)2)28-25(31)17-24-27(33)29-22-10-6-7-11-23(22)30(24)26(32)15-13-20-8-4-3-5-9-20/h3-16,24H,17H2,1-2H3,(H,28,31)(H,29,33)/b15-13+/t24-/m0/s1
InChIKeyPJNRVXDVWDACFK-RQOTYCFOSA-N
MW439.52 g/mol
LogP4.70
Rot. Bonds5

About N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide

N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide (PubChem CID 34310538) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide
PubChem CID34310538
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide
SMILESCc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc1C
InChIInChI=1S/C27H25N3O3/c1-18-12-14-21(16-19(18)2)28-25(31)17-24-27(33)29-22-10-6-7-11-23(22)30(24)26(32)15-13-20-8-4-3-5-9-20/h3-16,24H,17H2,1-2H3,(H,28,31)(H,29,33)/b15-13+/t24-/m0/s1
InChIKeyPJNRVXDVWDACFK-RQOTYCFOSA-N
XLogP4.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(2R)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide
CID 34310544
N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide
CID 44615368
2-[1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 44615398
N-(3-bromophenyl)-2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 1281588
N-(3,4-dimethylphenyl)-2-[3-oxo-1-(thiophene-2-carbonyl)-2,4-dihydroquinoxalin-2-yl]acetamide
CID 3685053
N-(3,4-dimethylphenyl)-2-[(2R)-1-(4-methoxybenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 34311037
2-[(2S)-1-(3,4-dimethoxybenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 34310201
N-(4-acetamidophenyl)-2-[(2R)-1-acetyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 1095970
2-[(2S)-1-benzoyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
CID 51551628
2-[(2R)-1-benzoyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
CID 51551629
2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 34308248
N-(4-bromophenyl)-2-[(2R)-1-(2-methylbenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 34316442

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide (CID 34310538) is N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide is Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide?
The InChIKey is PJNRVXDVWDACFK-RQOTYCFOSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-12-14-21(16-19(18)2)28-25(31)17-24-27(33)29-22-10-6-7-11-23(22)30(24)26(32)15-13-20-8-4-3-5-9-20/h3-16,24H,17H2,1-2H3,(H,28,31)(H,29,33)/b15-13+/t24-/m0/s1.
What are the key properties of N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide has a molecular weight of 439.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide is sourced from PubChem (CID 34310538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).