[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate

C21H22ClN3O4 — CID 7739812

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
SMILESCc1ccccc1C(=O)N1CCC(C(=O)OCC(=O)Nc2cccnc2Cl)CC1
InChIInChI=1S/C21H22ClN3O4/c1-14-5-2-3-6-16(14)20(27)25-11-8-15(9-12-25)21(28)29-13-18(26)24-17-7-4-10-23-19(17)22/h2-7,10,15H,8-9,11-13H2,1H3,(H,24,26)
InChIKeySWELWHVZOIAMDF-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.08
Rot. Bonds5

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate (PubChem CID 7739812) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
PubChem CID7739812
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
SMILESCc1ccccc1C(=O)N1CCC(C(=O)OCC(=O)Nc2cccnc2Cl)CC1
InChIInChI=1S/C21H22ClN3O4/c1-14-5-2-3-6-16(14)20(27)25-11-8-15(9-12-25)21(28)29-13-18(26)24-17-7-4-10-23-19(17)22/h2-7,10,15H,8-9,11-13H2,1H3,(H,24,26)
InChIKeySWELWHVZOIAMDF-UHFFFAOYSA-N
XLogP3.08
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543434
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739818
[2-(tert-butylamino)-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739854
[2-(4-carbamoylanilino)-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739967
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739805
[2-(2-methoxyphenyl)-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739829
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739976
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569129
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 3362952
ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-4-carboxylate
CID 2813431
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739823
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265751

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate (CID 7739812) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate is Cc1ccccc1C(=O)N1CCC(C(=O)OCC(=O)Nc2cccnc2Cl)CC1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate?
The InChIKey is SWELWHVZOIAMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-14-5-2-3-6-16(14)20(27)25-11-8-15(9-12-25)21(28)29-13-18(26)24-17-7-4-10-23-19(17)22/h2-7,10,15H,8-9,11-13H2,1H3,(H,24,26).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate has a molecular weight of 415.88 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 7739812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).