3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide

C21H26N4O3 — CID 54839900

IUPAC3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CNc2cccc(C(=O)NC)c2)c1
InChIInChI=1S/C21H26N4O3/c1-3-4-11-23-21(28)16-8-6-10-18(13-16)25-19(26)14-24-17-9-5-7-15(12-17)20(27)22-2/h5-10,12-13,24H,3-4,11,14H2,1-2H3,(H,22,27)(H,23,28)(H,25,26)
InChIKeyLANKTGRQOBJFLU-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.63
Rot. Bonds9

About 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide

3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide (PubChem CID 54839900) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
PubChem CID54839900
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CNc2cccc(C(=O)NC)c2)c1
InChIInChI=1S/C21H26N4O3/c1-3-4-11-23-21(28)16-8-6-10-18(13-16)25-19(26)14-24-17-9-5-7-15(12-17)20(27)22-2/h5-10,12-13,24H,3-4,11,14H2,1-2H3,(H,22,27)(H,23,28)(H,25,26)
InChIKeyLANKTGRQOBJFLU-UHFFFAOYSA-N
XLogP2.63
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-[[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54833663
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
N-butyl-3-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810805
N-butyl-3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54831919
N-butyl-3-[[2-oxo-2-[3-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833779
N-benzyl-3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844588
N-butyl-3-[[2-(4-chloroanilino)acetyl]amino]benzamide
CID 54810309
3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide
CID 54833854
N-butyl-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]benzamide
CID 54834115
N-butyl-3-[[2-(3-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54830283
N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide
CID 54833570
N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54840640

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide (CID 54839900) is 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide is CCCCNC(=O)c1cccc(NC(=O)CNc2cccc(C(=O)NC)c2)c1.
What is the InChIKey of 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide?
The InChIKey is LANKTGRQOBJFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-4-11-23-21(28)16-8-6-10-18(13-16)25-19(26)14-24-17-9-5-7-15(12-17)20(27)22-2/h5-10,12-13,24H,3-4,11,14H2,1-2H3,(H,22,27)(H,23,28)(H,25,26).
What are the key properties of 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide?
3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide has a molecular weight of 382.46 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide is sourced from PubChem (CID 54839900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).