ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate

C20H28N2O4 — CID 108502335

IUPACethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCCCc1ccc(NC(=O)C(=O)N2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C20H28N2O4/c1-3-5-6-15-7-9-17(10-8-15)21-18(23)19(24)22-13-11-16(12-14-22)20(25)26-4-2/h7-10,16H,3-6,11-14H2,1-2H3,(H,21,23)
InChIKeyCUXNXELBHLJIKG-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.77
Rot. Bonds6

About ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate

ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate (PubChem CID 108502335) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate
PubChem CID108502335
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCCCc1ccc(NC(=O)C(=O)N2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C20H28N2O4/c1-3-5-6-15-7-9-17(10-8-15)21-18(23)19(24)22-13-11-16(12-14-22)20(25)26-4-2/h7-10,16H,3-6,11-14H2,1-2H3,(H,21,23)
InChIKeyCUXNXELBHLJIKG-UHFFFAOYSA-N
XLogP2.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-anilino-2-oxoacetyl)piperidine-4-carboxylate
CID 44999677
2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide
CID 108502414
ethyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)acetyl]piperidine-4-carboxylate
CID 108504241
ethyl 1-[2-oxo-2-(4-phenoxyanilino)acetyl]piperidine-4-carboxylate
CID 108504159
ethyl 1-[2-oxo-2-(4-thiocyanatoanilino)acetyl]piperidine-4-carboxylate
CID 108504242
ethyl 1-[2-(2,6-dimethylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 44902571
ethyl 1-[2-oxo-2-(pyridin-3-ylamino)acetyl]piperidine-4-carboxylate
CID 44902348
ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504290
ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate
CID 44995824
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2946996
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
ethyl N-[4-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamate
CID 110179174

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate (CID 108502335) is ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate is CCCCc1ccc(NC(=O)C(=O)N2CCC(C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate?
The InChIKey is CUXNXELBHLJIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-5-6-15-7-9-17(10-8-15)21-18(23)19(24)22-13-11-16(12-14-22)20(25)26-4-2/h7-10,16H,3-6,11-14H2,1-2H3,(H,21,23).
What are the key properties of ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 108502335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).