N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide

C23H29ClN4O4 — CID 3216333

IUPACN'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide
SMILESC=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C23H29ClN4O4/c1-6-13-28(20(30)12-11-19(29)25-18-14-15(2)32-27-18)21(22(31)26-23(3,4)5)16-9-7-8-10-17(16)24/h6-10,14,21H,1,11-13H2,2-5H3,(H,26,31)(H,25,27,29)
InChIKeyPILLLFYKWPTMGO-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.03
Rot. Bonds9

About N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide

N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide (PubChem CID 3216333) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide
PubChem CID3216333
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC NameN'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide
SMILESC=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C23H29ClN4O4/c1-6-13-28(20(30)12-11-19(29)25-18-14-15(2)32-27-18)21(22(31)26-23(3,4)5)16-9-7-8-10-17(16)24/h6-10,14,21H,1,11-13H2,2-5H3,(H,26,31)(H,25,27,29)
InChIKeyPILLLFYKWPTMGO-UHFFFAOYSA-N
XLogP4.03
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide
CID 648349
N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide
CID 98109461
N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318364
N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216289
N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109471
N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109473
N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109332
N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide
CID 3216196
N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109301
N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318236
N'-[(1S)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318241
N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216199

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide (CID 3216333) is N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide is C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccccc1Cl.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide?
The InChIKey is PILLLFYKWPTMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-6-13-28(20(30)12-11-19(29)25-18-14-15(2)32-27-18)21(22(31)26-23(3,4)5)16-9-7-8-10-17(16)24/h6-10,14,21H,1,11-13H2,2-5H3,(H,26,31)(H,25,27,29).
What are the key properties of N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide?
N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide has a molecular weight of 460.96 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide is sourced from PubChem (CID 3216333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).