butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate

C26H33N3O4 — CID 16909723

IUPACbutyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H33N3O4/c1-3-4-17-33-26(32)21-7-11-23(12-8-21)28-25(31)20-13-15-29(16-14-20)18-24(30)27-22-9-5-19(2)6-10-22/h5-12,20H,3-4,13-18H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyWOCFCEGNMHSVJB-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.24
Rot. Bonds9

About butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate

butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 16909723) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID16909723
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Namebutyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H33N3O4/c1-3-4-17-33-26(32)21-7-11-23(12-8-21)28-25(31)20-13-15-29(16-14-20)18-24(30)27-22-9-5-19(2)6-10-22/h5-12,20H,3-4,13-18H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyWOCFCEGNMHSVJB-UHFFFAOYSA-N
XLogP4.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
CID 16910206
methyl 1-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]piperidine-4-carboxylate
CID 8741640
butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate
CID 8904442
butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 45372259
butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 31776506
2-butoxyethyl 4-(cyclopropanecarbonylamino)benzoate
CID 52709382
1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 16909772
butyl 4-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 55884295
N-(4-carbamoylphenyl)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16910253
N-(4-ethoxyphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909487
N-(3-fluoro-4-methylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909742
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate (CID 16909723) is butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is WOCFCEGNMHSVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-3-4-17-33-26(32)21-7-11-23(12-8-21)28-25(31)20-13-15-29(16-14-20)18-24(30)27-22-9-5-19(2)6-10-22/h5-12,20H,3-4,13-18H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate?
butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 451.57 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16909723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).