[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C18H18Cl2N2O3 — CID 8021492

IUPAC[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCCc1ccc([C@@H](C)NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H18Cl2N2O3/c1-3-12-4-6-13(7-5-12)11(2)22-16(23)10-25-18(24)14-8-15(19)17(20)21-9-14/h4-9,11H,3,10H2,1-2H3,(H,22,23)/t11-/m1/s1
InChIKeyJQYYYABLBIMHOT-LLVKDONJSA-N
MW381.26 g/mol
LogP3.98
Rot. Bonds6

About [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 8021492) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID8021492
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCCc1ccc([C@@H](C)NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H18Cl2N2O3/c1-3-12-4-6-13(7-5-12)11(2)22-16(23)10-25-18(24)14-8-15(19)17(20)21-9-14/h4-9,11H,3,10H2,1-2H3,(H,22,23)/t11-/m1/s1
InChIKeyJQYYYABLBIMHOT-LLVKDONJSA-N
XLogP3.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.98
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-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021536
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 7992345
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 55397258
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231041
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580616
[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate
CID 75396246
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820326
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46630070
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 55459434
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021673

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 8021492) is [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is CCc1ccc([C@@H](C)NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is JQYYYABLBIMHOT-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-3-12-4-6-13(7-5-12)11(2)22-16(23)10-25-18(24)14-8-15(19)17(20)21-9-14/h4-9,11H,3,10H2,1-2H3,(H,22,23)/t11-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 381.26 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 8021492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).