N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C21H28N4O5 — CID 647551

IUPACN'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCOCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C)cc1C
InChIInChI=1S/C21H28N4O5/c1-14-5-6-17(15(2)11-14)25(13-20(27)22-9-10-29-4)21(28)8-7-19(26)23-18-12-16(3)30-24-18/h5-6,11-12H,7-10,13H2,1-4H3,(H,22,27)(H,23,24,26)
InChIKeyNSZNQXMRSVHZCN-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.11
Rot. Bonds10

About N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 647551) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID647551
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC NameN'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCOCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C)cc1C
InChIInChI=1S/C21H28N4O5/c1-14-5-6-17(15(2)11-14)25(13-20(27)22-9-10-29-4)21(28)8-7-19(26)23-18-12-16(3)30-24-18/h5-6,11-12H,7-10,13H2,1-4H3,(H,22,27)(H,23,24,26)
InChIKeyNSZNQXMRSVHZCN-UHFFFAOYSA-N
XLogP2.11
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 3160077
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CID 648712
N-(1-Cyclohexylcarbamoyl-cyclopentyl)-N'-(5-methyl-isoxazol-3-yl)-N-phenyl-succinamide
CID 648879
N-Cyclopentylcarbamoylmethyl-N-(4-fluoro-benzyl)-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 649526
2-[ethyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2113597
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2998830
N-Butyl-N-[cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3210675
N-(Cyclopentylcarbamoyl-phenyl-methyl)-N-(4-fluoro-phenyl)-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3210703
N-(Cyclopentylcarbamoyl-phenyl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-phenyl-succinamide
CID 3210707
N-(Cyclopentylcarbamoyl-phenyl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-o-tolyl-succinamide
CID 3210708
N-(Cyclopentylcarbamoyl-phenyl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-m-tolyl-succinamide
CID 3210709
N-(Cyclopentylcarbamoyl-p-tolyl-methyl)-N-(2-methoxy-ethyl)-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3210725

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 647551) is N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is COCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C)cc1C.
What is the InChIKey of N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is NSZNQXMRSVHZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-14-5-6-17(15(2)11-14)25(13-20(27)22-9-10-29-4)21(28)8-7-19(26)23-18-12-16(3)30-24-18/h5-6,11-12H,7-10,13H2,1-4H3,(H,22,27)(H,23,24,26).
What are the key properties of N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 416.48 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dimethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 647551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).