methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate

C13H18Cl2N2O3 — CID 115536361

IUPACmethyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C13H18Cl2N2O3/c1-19-8-7-17(6-5-13(18)20-2)9-11-10(14)3-4-12(15)16-11/h3-4H,5-9H2,1-2H3
InChIKeyREAJKFKHXOJZED-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.40
Rot. Bonds8

About methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate

methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate (PubChem CID 115536361) has the molecular formula C13H18Cl2N2O3 and a molecular weight of 321.20 g/mol. Its IUPAC name is methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate
PubChem CID115536361
Molecular FormulaC13H18Cl2N2O3
Molecular Weight321.20 g/mol
Exact Mass320.07
IUPAC Namemethyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C13H18Cl2N2O3/c1-19-8-7-17(6-5-13(18)20-2)9-11-10(14)3-4-12(15)16-11/h3-4H,5-9H2,1-2H3
InChIKeyREAJKFKHXOJZED-UHFFFAOYSA-N
XLogP2.40
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate (CID 115536361) is methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)Cc1nc(Cl)ccc1Cl.
What is the InChIKey of methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate?
The InChIKey is REAJKFKHXOJZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O3/c1-19-8-7-17(6-5-13(18)20-2)9-11-10(14)3-4-12(15)16-11/h3-4H,5-9H2,1-2H3.
What are the key properties of methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate?
methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate has a molecular weight of 321.20 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 115536361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).