2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide

C26H28ClN3O5 — CID 30833951

IUPAC2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)CC1
InChIInChI=1S/C26H28ClN3O5/c1-3-18-6-4-5-7-21(18)28-24(31)15-29-8-10-30(11-9-29)25(32)16-34-23-14-22-19(13-20(23)27)17(2)12-26(33)35-22/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,28,31)
InChIKeyMGSVSPNECPMXIT-UHFFFAOYSA-N
MW497.98 g/mol
LogP3.48
Rot. Bonds7

About 2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide

2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 30833951) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID30833951
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Name2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)CC1
InChIInChI=1S/C26H28ClN3O5/c1-3-18-6-4-5-7-21(18)28-24(31)15-29-8-10-30(11-9-29)25(32)16-34-23-14-22-19(13-20(23)27)17(2)12-26(33)35-22/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,28,31)
InChIKeyMGSVSPNECPMXIT-UHFFFAOYSA-N
XLogP3.48
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
6-chloro-4-methyl-7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 7954018
methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoate
CID 7954005
6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 4892556
N-(2-ethylphenyl)-2-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]acetamide
CID 39015022
6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 41057980
N-phenyl-2-[4-[2-(2,4,5-trichlorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 34432596
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(2-chloro-4-methylphenyl)acetamide
CID 4823620
1-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]imidazolidin-2-one
CID 7468929
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
N-methyl-2-[4-[2-(2,4,5-trichlorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 78801280
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide (CID 30833951) is 2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1CCN(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)CC1.
What is the InChIKey of 2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is MGSVSPNECPMXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-3-18-6-4-5-7-21(18)28-24(31)15-29-8-10-30(11-9-29)25(32)16-34-23-14-22-19(13-20(23)27)17(2)12-26(33)35-22/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,28,31).
What are the key properties of 2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 497.98 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 30833951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).