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

C27H35N3O4 — CID 16910206

IUPACbutyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCN(CC(=O)Nc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C27H35N3O4/c1-4-5-16-34-27(33)22-7-9-23(10-8-22)28-26(32)21-12-14-30(15-13-21)18-25(31)29-24-11-6-19(2)17-20(24)3/h6-11,17,21H,4-5,12-16,18H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyYEBHJVPIFXXLME-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.55
Rot. Bonds9

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

butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 16910206) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID16910206
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Namebutyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCN(CC(=O)Nc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C27H35N3O4/c1-4-5-16-34-27(33)22-7-9-23(10-8-22)28-26(32)21-12-14-30(15-13-21)18-25(31)29-24-11-6-19(2)17-20(24)3/h6-11,17,21H,4-5,12-16,18H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyYEBHJVPIFXXLME-UHFFFAOYSA-N
XLogP4.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.55
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-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
CID 16909723
N-(4-carbamoylphenyl)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16910253
N-(4-chlorophenyl)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16910194
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 16909852
N-(1,3-benzodioxol-5-yl)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8995661
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 16812702
butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 45372259
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)piperidine-4-carboxamide
CID 16910200
butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 31776506
methyl 1-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]piperidine-4-carboxylate
CID 8741640
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 16910167
butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate
CID 8904442

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate (CID 16910206) is butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CCN(CC(=O)Nc3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is YEBHJVPIFXXLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-4-5-16-34-27(33)22-7-9-23(10-8-22)28-26(32)21-12-14-30(15-13-21)18-25(31)29-24-11-6-19(2)17-20(24)3/h6-11,17,21H,4-5,12-16,18H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate?
butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 465.59 g/mol, XLogP of 4.55, 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-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16910206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).