ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate

C19H27N3O6 — CID 108950268

IUPACethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)Nc2ccc(OC)cc2OC)CC1
InChIInChI=1S/C19H27N3O6/c1-4-28-19(25)22-9-7-13(8-10-22)20-17(23)12-18(24)21-15-6-5-14(26-2)11-16(15)27-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyRSLGKUGSJBTHDG-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.77
Rot. Bonds7

About ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate (PubChem CID 108950268) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
PubChem CID108950268
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Nameethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)Nc2ccc(OC)cc2OC)CC1
InChIInChI=1S/C19H27N3O6/c1-4-28-19(25)22-9-7-13(8-10-22)20-17(23)12-18(24)21-15-6-5-14(26-2)11-16(15)27-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyRSLGKUGSJBTHDG-UHFFFAOYSA-N
XLogP1.77
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate
CID 108950288
N-cyclopropyl-N'-(2,5-dimethoxyphenyl)propanediamide
CID 108941097
ethyl 4-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 113209618
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950355
ethyl 4-[[2-(3-methoxyanilino)acetyl]amino]piperidine-1-carboxylate
CID 109003753
ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate
CID 108950241
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044464
ethyl 4-[(2,5-dimethoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 32944673
ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
4-(2,4-dimethoxyanilino)piperidine-1-carboxamide
CID 43758070
ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329854

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate (CID 108950268) is ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC(=O)Nc2ccc(OC)cc2OC)CC1.
What is the InChIKey of ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The InChIKey is RSLGKUGSJBTHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-4-28-19(25)22-9-7-13(8-10-22)20-17(23)12-18(24)21-15-6-5-14(26-2)11-16(15)27-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108950268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).