3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide

C22H28N4O3 — CID 54830817

IUPAC3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide
SMILESCCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C(=O)NC(C)C)c2)c1
InChIInChI=1S/C22H28N4O3/c1-4-7-20(27)25-19-11-6-9-17(13-19)23-14-21(28)26-18-10-5-8-16(12-18)22(29)24-15(2)3/h5-6,8-13,15,23H,4,7,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyGDFMMPAWMAXYRB-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.61
Rot. Bonds9

About 3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide

3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide (PubChem CID 54830817) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide
PubChem CID54830817
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide
SMILESCCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C(=O)NC(C)C)c2)c1
InChIInChI=1S/C22H28N4O3/c1-4-7-20(27)25-19-11-6-9-17(13-19)23-14-21(28)26-18-10-5-8-16(12-18)22(29)24-15(2)3/h5-6,8-13,15,23H,4,7,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyGDFMMPAWMAXYRB-UHFFFAOYSA-N
XLogP3.61
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833731
N-butyl-3-[[2-oxo-2-[3-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833779
4-[[2-[3-(propanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54832994
N-[3-[[2-[3-(butanoylamino)anilino]-2-oxoethyl]amino]phenyl]benzamide
CID 54839157
3-[[2-(naphthalen-1-ylamino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54809027
3-[[2-(3,5-dichloroanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54813153
3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54823185
3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833466
methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
CID 54833405
3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
CID 54833495
3-[[2-(3-acetamidoanilino)acetyl]amino]-N-butan-2-ylbenzamide
CID 54831805
3-[[2-[4-(butanoylamino)anilino]acetyl]amino]-N-methylbenzamide
CID 54837270

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide (CID 54830817) is 3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide is CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C(=O)NC(C)C)c2)c1.
What is the InChIKey of 3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is GDFMMPAWMAXYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-7-20(27)25-19-11-6-9-17(13-19)23-14-21(28)26-18-10-5-8-16(12-18)22(29)24-15(2)3/h5-6,8-13,15,23H,4,7,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of 3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide?
3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(butanoylamino)anilino]acetyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 54830817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).