N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide

C23H30N4O3 — CID 54833570

IUPACN-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C23H30N4O3/c1-4-5-13-24-23(30)17-7-6-8-20(14-17)25-15-21(28)26-18-9-11-19(12-10-18)27-22(29)16(2)3/h6-12,14,16,25H,4-5,13,15H2,1-3H3,(H,24,30)(H,26,28)(H,27,29)
InChIKeyWIAKATIBZMSBSY-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.86
Rot. Bonds10

About N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide

N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide (PubChem CID 54833570) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide
PubChem CID54833570
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC NameN-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C23H30N4O3/c1-4-5-13-24-23(30)17-7-6-8-20(14-17)25-15-21(28)26-18-9-11-19(12-10-18)27-22(29)16(2)3/h6-12,14,16,25H,4-5,13,15H2,1-3H3,(H,24,30)(H,26,28)(H,27,29)
InChIKeyWIAKATIBZMSBSY-UHFFFAOYSA-N
XLogP3.86
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.86
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

3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide
CID 54838924
3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide
CID 54833854
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
N-butyl-3-[[2-oxo-2-[3-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833779
N-butyl-3-[[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54833663
N-butyl-3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54831919
N-butyl-3-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810805
3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
CID 54839900
N-butyl-3-[[2-(3-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54830283
3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54831948
N-butyl-3-[[2-(4-chloroanilino)acetyl]amino]benzamide
CID 54810309
N-butyl-4-[[2-(3-chloroanilino)acetyl]amino]benzamide
CID 54809138

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide?
The IUPAC name of N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide (CID 54833570) is N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide.
What is the SMILES notation for N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide?
The canonical SMILES for N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide is CCCCNC(=O)c1cccc(NCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1.
What is the InChIKey of N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide?
The InChIKey is WIAKATIBZMSBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-4-5-13-24-23(30)17-7-6-8-20(14-17)25-15-21(28)26-18-9-11-19(12-10-18)27-22(29)16(2)3/h6-12,14,16,25H,4-5,13,15H2,1-3H3,(H,24,30)(H,26,28)(H,27,29).
What are the key properties of N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide?
N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide has a molecular weight of 410.52 g/mol, XLogP of 3.86, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide is sourced from PubChem (CID 54833570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).