N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide

C23H25ClN4O3 — CID 108541227

IUPACN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide
SMILESCc1cc(OCC(=O)NCCNC(=O)c2ccc3nc(C)c(C)nc3c2)cc(C)c1Cl
InChIInChI=1S/C23H25ClN4O3/c1-13-9-18(10-14(2)22(13)24)31-12-21(29)25-7-8-26-23(30)17-5-6-19-20(11-17)28-16(4)15(3)27-19/h5-6,9-11H,7-8,12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyCCNDYAGYBXMETB-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.44
Rot. Bonds7

About N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide

N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide (PubChem CID 108541227) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide
PubChem CID108541227
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC NameN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide
SMILESCc1cc(OCC(=O)NCCNC(=O)c2ccc3nc(C)c(C)nc3c2)cc(C)c1Cl
InChIInChI=1S/C23H25ClN4O3/c1-13-9-18(10-14(2)22(13)24)31-12-21(29)25-7-8-26-23(30)17-5-6-19-20(11-17)28-16(4)15(3)27-19/h5-6,9-11H,7-8,12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyCCNDYAGYBXMETB-UHFFFAOYSA-N
XLogP3.44
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide
CID 108539348
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide
CID 108540524
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide
CID 108541231
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3,5-dihydroxybenzamide
CID 108541263
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108542124
N-[2-(4-methoxyphenoxy)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 51232739
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083196
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide
CID 108541230
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2,4-dimethylphenoxy)acetamide
CID 108539806
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide
CID 108538493
2,3-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]quinoxaline-6-carboxamide
CID 108542144
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2-methoxyphenoxy)acetamide
CID 108541249

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide?
The IUPAC name of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide (CID 108541227) is N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide?
The canonical SMILES for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide is Cc1cc(OCC(=O)NCCNC(=O)c2ccc3nc(C)c(C)nc3c2)cc(C)c1Cl.
What is the InChIKey of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide?
The InChIKey is CCNDYAGYBXMETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-13-9-18(10-14(2)22(13)24)31-12-21(29)25-7-8-26-23(30)17-5-6-19-20(11-17)28-16(4)15(3)27-19/h5-6,9-11H,7-8,12H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide?
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide has a molecular weight of 440.93 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide is sourced from PubChem (CID 108541227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).