4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide

C28H32N4O3 — CID 54846408

IUPAC4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(NCC(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1)c1ccccc1
InChIInChI=1S/C28H32N4O3/c1-19(20-9-6-5-7-10-20)30-26(34)21-13-15-22(16-14-21)29-18-25(33)31-23-11-8-12-24(17-23)32-27(35)28(2,3)4/h5-17,19,29H,18H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyYRAFQHBNHNQVAY-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.21
Rot. Bonds8

About 4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide

4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide (PubChem CID 54846408) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
PubChem CID54846408
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(NCC(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1)c1ccccc1
InChIInChI=1S/C28H32N4O3/c1-19(20-9-6-5-7-10-20)30-26(34)21-13-15-22(16-14-21)29-18-25(33)31-23-11-8-12-24(17-23)32-27(35)28(2,3)4/h5-17,19,29H,18H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyYRAFQHBNHNQVAY-UHFFFAOYSA-N
XLogP5.21
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[4-(methylcarbamoyl)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54846365
4-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]-N-(1-phenylethyl)benzamide
CID 54846203
4-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
CID 54846371
N-(1-phenylethyl)-3-[[2-[4-(propylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54836161
4-[[2-(4-fluoroanilino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54813381
4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(1-phenylethyl)benzamide
CID 54846054
3-[[2-[4-(diethylcarbamoyl)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54834304
4-[[2-(naphthalen-2-ylamino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54839780
4-[[2-(3,4-dichloroanilino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54813173
3-[[2-[3-(1-phenylethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54842211
N-cyclohexyl-3-[[2-[4-(1-phenylethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54846290
4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54825206

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide (CID 54846408) is 4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1ccc(NCC(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1)c1ccccc1.
What is the InChIKey of 4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide?
The InChIKey is YRAFQHBNHNQVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-19(20-9-6-5-7-10-20)30-26(34)21-13-15-22(16-14-21)29-18-25(33)31-23-11-8-12-24(17-23)32-27(35)28(2,3)4/h5-17,19,29H,18H2,1-4H3,(H,30,34)(H,31,33)(H,32,35).
What are the key properties of 4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide?
4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide has a molecular weight of 472.59 g/mol, XLogP of 5.21, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 54846408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).