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

C20H26N4O5 — CID 651112

IUPACN'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
SMILESCOCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1C
InChIInChI=1S/C20H26N4O5/c1-14-6-4-5-7-16(14)24(13-19(26)21-10-11-28-3)20(27)9-8-18(25)22-17-12-15(2)29-23-17/h4-7,12H,8-11,13H2,1-3H3,(H,21,26)(H,22,23,25)
InChIKeyXQHYXDORPPMSTE-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.81
Rot. Bonds10

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

N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide (PubChem CID 651112) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
PubChem CID651112
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC NameN'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
SMILESCOCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1C
InChIInChI=1S/C20H26N4O5/c1-14-6-4-5-7-16(14)24(13-19(26)21-10-11-28-3)20(27)9-8-18(25)22-17-12-15(2)29-23-17/h4-7,12H,8-11,13H2,1-3H3,(H,21,26)(H,22,23,25)
InChIKeyXQHYXDORPPMSTE-UHFFFAOYSA-N
XLogP1.81
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide?
The IUPAC name of N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide (CID 651112) is N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide.
What is the SMILES notation for N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide?
The canonical SMILES for N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide is COCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1C.
What is the InChIKey of N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide?
The InChIKey is XQHYXDORPPMSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-14-6-4-5-7-16(14)24(13-19(26)21-10-11-28-3)20(27)9-8-18(25)22-17-12-15(2)29-23-17/h4-7,12H,8-11,13H2,1-3H3,(H,21,26)(H,22,23,25).
What are the key properties of N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide?
N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide has a molecular weight of 402.45 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide is sourced from PubChem (CID 651112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).