[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate

C18H19ClN2O4 — CID 55418195

IUPAC[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccccc1OCCC(=O)OC(C)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C18H19ClN2O4/c1-12-6-3-4-8-15(12)24-11-9-16(22)25-13(2)18(23)21-14-7-5-10-20-17(14)19/h3-8,10,13H,9,11H2,1-2H3,(H,21,23)
InChIKeyUBSQUNNFSSETGL-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.38
Rot. Bonds7

About [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate (PubChem CID 55418195) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
PubChem CID55418195
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccccc1OCCC(=O)OC(C)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C18H19ClN2O4/c1-12-6-3-4-8-15(12)24-11-9-16(22)25-13(2)18(23)21-14-7-5-10-20-17(14)19/h3-8,10,13H,9,11H2,1-2H3,(H,21,23)
InChIKeyUBSQUNNFSSETGL-UHFFFAOYSA-N
XLogP3.38
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.38
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

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 55418321
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 9139949
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8956074
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384504
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885419
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938407
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 46618877
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 46672181
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46620180
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2-methylphenoxy)propanoate
CID 8750974
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735990
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 9140008

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate (CID 55418195) is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate is Cc1ccccc1OCCC(=O)OC(C)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate?
The InChIKey is UBSQUNNFSSETGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-12-6-3-4-8-15(12)24-11-9-16(22)25-13(2)18(23)21-14-7-5-10-20-17(14)19/h3-8,10,13H,9,11H2,1-2H3,(H,21,23).
What are the key properties of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate?
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate has a molecular weight of 362.81 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate is sourced from PubChem (CID 55418195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).