3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide

C27H30N4O3 — CID 54834929

IUPAC3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(NCC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C27H30N4O3/c1-3-19(2)30-27(34)22-12-7-13-23(15-22)28-18-25(32)31-24-14-8-11-21(16-24)26(33)29-17-20-9-5-4-6-10-20/h4-16,19,28H,3,17-18H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)
InChIKeyXSZBREKKBBIOAQ-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.20
Rot. Bonds10

About 3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide

3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide (PubChem CID 54834929) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide
PubChem CID54834929
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(NCC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C27H30N4O3/c1-3-19(2)30-27(34)22-12-7-13-23(15-22)28-18-25(32)31-24-14-8-11-21(16-24)26(33)29-17-20-9-5-4-6-10-20/h4-16,19,28H,3,17-18H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)
InChIKeyXSZBREKKBBIOAQ-UHFFFAOYSA-N
XLogP4.20
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-[[2-oxo-2-[4-(propanoylamino)anilino]ethyl]amino]benzamide
CID 54844304
3-[[2-(3-acetamidoanilino)acetyl]amino]-N-butan-2-ylbenzamide
CID 54831805
N-butan-2-yl-3-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54835017
N-benzyl-3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844588
3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54844628
N-butan-2-yl-3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide
CID 54834956
N-butan-2-yl-3-[[2-(4-methylanilino)-2-oxoethyl]amino]benzamide
CID 54834919
N-butan-2-yl-3-[[2-(3,5-dimethylanilino)acetyl]amino]benzamide
CID 54813452
N-butan-2-yl-3-[[2-[3-(2,2-dimethylpropanoylamino)anilino]acetyl]amino]benzamide
CID 54835547
N-butan-2-yl-3-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide
CID 54835251
N-benzyl-3-[[2-(4-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54822226
N-butan-2-yl-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 54835244

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide?
The IUPAC name of 3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide (CID 54834929) is 3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide.
What is the SMILES notation for 3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide?
The canonical SMILES for 3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide is CCC(C)NC(=O)c1cccc(NCC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)c1.
What is the InChIKey of 3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide?
The InChIKey is XSZBREKKBBIOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-3-19(2)30-27(34)22-12-7-13-23(15-22)28-18-25(32)31-24-14-8-11-21(16-24)26(33)29-17-20-9-5-4-6-10-20/h4-16,19,28H,3,17-18H2,1-2H3,(H,29,33)(H,30,34)(H,31,32).
What are the key properties of 3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide?
3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 4.20, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide is sourced from PubChem (CID 54834929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).