ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate

C17H22ClN3O4 — CID 108524123

IUPACethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2C)CC1
InChIInChI=1S/C17H22ClN3O4/c1-3-25-17(24)21-8-6-13(7-9-21)19-15(22)16(23)20-14-5-4-12(18)10-11(14)2/h4-5,10,13H,3,6-9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyJKJWDBYZYVCSOD-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.32
Rot. Bonds3

About ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate (PubChem CID 108524123) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
PubChem CID108524123
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Nameethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2C)CC1
InChIInChI=1S/C17H22ClN3O4/c1-3-25-17(24)21-8-6-13(7-9-21)19-15(22)16(23)20-14-5-4-12(18)10-11(14)2/h4-5,10,13H,3,6-9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyJKJWDBYZYVCSOD-UHFFFAOYSA-N
XLogP2.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531047
ethyl 4-[[2-(2-bromo-4-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531772
ethyl 4-[(2,4-dimethylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 3865225
ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504213
ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531774
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931
ethyl 4-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108522111
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate
CID 108950288
ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950255
ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate
CID 168651983
ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978716

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate (CID 108524123) is ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2C)CC1.
What is the InChIKey of ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate?
The InChIKey is JKJWDBYZYVCSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-3-25-17(24)21-8-6-13(7-9-21)19-15(22)16(23)20-14-5-4-12(18)10-11(14)2/h4-5,10,13H,3,6-9H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate has a molecular weight of 367.83 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108524123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).