N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide

C28H33N3O5 — CID 17067480

IUPACN-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide
SMILESCCOc1ccccc1NC(=O)CC1C(=O)NC2CCCCC2N1C(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C28H33N3O5/c1-3-36-25-11-7-5-9-22(25)29-26(32)18-24-28(34)30-21-8-4-6-10-23(21)31(24)27(33)17-14-19-12-15-20(35-2)16-13-19/h5,7,9,11-17,21,23-24H,3-4,6,8,10,18H2,1-2H3,(H,29,32)(H,30,34)/b17-14+
InChIKeyLWZYKRZEMOSZMH-SAPNQHFASA-N
MW491.59 g/mol
LogP3.77
Rot. Bonds8

About N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide

N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide (PubChem CID 17067480) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide
PubChem CID17067480
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC NameN-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide
SMILESCCOc1ccccc1NC(=O)CC1C(=O)NC2CCCCC2N1C(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C28H33N3O5/c1-3-36-25-11-7-5-9-22(25)29-26(32)18-24-28(34)30-21-8-4-6-10-23(21)31(24)27(33)17-14-19-12-15-20(35-2)16-13-19/h5,7,9,11-17,21,23-24H,3-4,6,8,10,18H2,1-2H3,(H,29,32)(H,30,34)/b17-14+
InChIKeyLWZYKRZEMOSZMH-SAPNQHFASA-N
XLogP3.77
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide with MolForge

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Related Compounds

2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 6586982
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 6586981
2-[(2S)-1-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 34308248
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6105321
2-[(2S,4aS,8aS)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 6579601
2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
CID 11898654
dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124832626
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6007464
N-(2-ethoxyphenyl)-2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetamide
CID 78457461
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775
N-(2-ethoxyphenyl)-2-[1-[2-(4-fluorophenoxy)acetyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 23958803
2-[(2R,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 98216793

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide (CID 17067480) is N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide is CCOc1ccccc1NC(=O)CC1C(=O)NC2CCCCC2N1C(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide?
The InChIKey is LWZYKRZEMOSZMH-SAPNQHFASA-N. The full InChI is InChI=1S/C28H33N3O5/c1-3-36-25-11-7-5-9-22(25)29-26(32)18-24-28(34)30-21-8-4-6-10-23(21)31(24)27(33)17-14-19-12-15-20(35-2)16-13-19/h5,7,9,11-17,21,23-24H,3-4,6,8,10,18H2,1-2H3,(H,29,32)(H,30,34)/b17-14+.
What are the key properties of N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide?
N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide has a molecular weight of 491.59 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide is sourced from PubChem (CID 17067480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).