[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C22H27ClN2O3 — CID 8511594

IUPAC[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)c(Cl)n1
InChIInChI=1S/C22H27ClN2O3/c1-13(2)10-17-6-8-18(9-7-17)16(5)25-19(26)12-28-22(27)20-14(3)11-15(4)24-21(20)23/h6-9,11,13,16H,10,12H2,1-5H3,(H,25,26)/t16-/m0/s1
InChIKeyHBWFKHHJGQNBDO-INIZCTEOSA-N
MW402.92 g/mol
LogP4.58
Rot. Bonds7

About [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511594) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511594
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)c(Cl)n1
InChIInChI=1S/C22H27ClN2O3/c1-13(2)10-17-6-8-18(9-7-17)16(5)25-19(26)12-28-22(27)20-14(3)11-15(4)24-21(20)23/h6-9,11,13,16H,10,12H2,1-5H3,(H,25,26)/t16-/m0/s1
InChIKeyHBWFKHHJGQNBDO-INIZCTEOSA-N
XLogP4.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511590
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510797
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510510
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7866504
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725126
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510805
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677460
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7813099
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7891659
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7767019
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7866022
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 7670116

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511594) is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)c(Cl)n1.
What is the InChIKey of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is HBWFKHHJGQNBDO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-13(2)10-17-6-8-18(9-7-17)16(5)25-19(26)12-28-22(27)20-14(3)11-15(4)24-21(20)23/h6-9,11,13,16H,10,12H2,1-5H3,(H,25,26)/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 402.92 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).