ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate

C20H29N3O4 — CID 108950238

IUPACethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)Nc2c(C)cccc2CC)CC1
InChIInChI=1S/C20H29N3O4/c1-4-15-8-6-7-14(3)19(15)22-18(25)13-17(24)21-16-9-11-23(12-10-16)20(26)27-5-2/h6-8,16H,4-5,9-13H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyGILQCLDTEKBPCX-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.62
Rot. Bonds6

About ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate (PubChem CID 108950238) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
PubChem CID108950238
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nameethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)Nc2c(C)cccc2CC)CC1
InChIInChI=1S/C20H29N3O4/c1-4-15-8-6-7-14(3)19(15)22-18(25)13-17(24)21-16-9-11-23(12-10-16)20(26)27-5-2/h6-8,16H,4-5,9-13H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyGILQCLDTEKBPCX-UHFFFAOYSA-N
XLogP2.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate
CID 108950241
ethyl 4-[[3-(2,6-diethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109028940
N-cycloheptyl-N'-(2,6-diethylphenyl)propanediamide
CID 108951577
ethyl 4-[[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108946231
4-(2-ethyl-6-methylanilino)piperidine-1-carboxamide
CID 54862221
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286
ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate
CID 108950288
ethyl 4-[3-(2-ethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028834
ethyl 4-[2-(2-ethyl-6-methylanilino)acetyl]piperazine-1-carboxylate
CID 109003865
ethyl 4-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108522111
ethyl 4-[(2,6-dimethylphenyl)methylamino]piperidine-1-carboxylate
CID 81318643
3-(4-benzylpiperidin-1-yl)-N-(2-ethyl-6-methylphenyl)-3-oxopropanamide
CID 108952134

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate (CID 108950238) is ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC(=O)Nc2c(C)cccc2CC)CC1.
What is the InChIKey of ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The InChIKey is GILQCLDTEKBPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-4-15-8-6-7-14(3)19(15)22-18(25)13-17(24)21-16-9-11-23(12-10-16)20(26)27-5-2/h6-8,16H,4-5,9-13H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108950238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).