[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

C21H28Cl2N2O4 — CID 46812420

IUPAC[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCC(NC(=O)COC(=O)C1CCN(C(=O)C(C)(C)C)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H28Cl2N2O4/c1-13(15-5-6-16(22)17(23)11-15)24-18(26)12-29-19(27)14-7-9-25(10-8-14)20(28)21(2,3)4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,24,26)
InChIKeyNVALPFLMOMCJRO-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.00
Rot. Bonds5

About [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 46812420) has the molecular formula C21H28Cl2N2O4 and a molecular weight of 443.37 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID46812420
Molecular FormulaC21H28Cl2N2O4
Molecular Weight443.37 g/mol
Exact Mass442.14
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCC(NC(=O)COC(=O)C1CCN(C(=O)C(C)(C)C)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H28Cl2N2O4/c1-13(15-5-6-16(22)17(23)11-15)24-18(26)12-29-19(27)14-7-9-25(10-8-14)20(28)21(2,3)4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,24,26)
InChIKeyNVALPFLMOMCJRO-UHFFFAOYSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 27776322
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-propanoylpiperidine-3-carboxylate
CID 55818237
ethyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931323
1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924813
4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46540565
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309471
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 55375713
methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742013
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 55427580
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406836
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 55367299
2-(2-aminoethoxy)-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 79473884

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 46812420) is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is CC(NC(=O)COC(=O)C1CCN(C(=O)C(C)(C)C)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is NVALPFLMOMCJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O4/c1-13(15-5-6-16(22)17(23)11-15)24-18(26)12-29-19(27)14-7-9-25(10-8-14)20(28)21(2,3)4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,24,26).
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 443.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 46812420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).