methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate

C13H18Cl2N2O3 — CID 116519887

IUPACmethyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)Cc1cnc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2O3/c1-19-6-5-17(4-3-13(18)20-2)9-10-8-16-12(15)7-11(10)14/h7-8H,3-6,9H2,1-2H3
InChIKeyOFSWUPRGYZKOIN-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.40
Rot. Bonds8

About methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate

methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate (PubChem CID 116519887) has the molecular formula C13H18Cl2N2O3 and a molecular weight of 321.20 g/mol. Its IUPAC name is methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate
PubChem CID116519887
Molecular FormulaC13H18Cl2N2O3
Molecular Weight321.20 g/mol
Exact Mass320.07
IUPAC Namemethyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)Cc1cnc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2O3/c1-19-6-5-17(4-3-13(18)20-2)9-10-8-16-12(15)7-11(10)14/h7-8H,3-6,9H2,1-2H3
InChIKeyOFSWUPRGYZKOIN-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'}

Analyze methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78949288
methyl 3-[(3,6-dichloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate
CID 115536361
N-[(4,6-dichloro-3-pyridinyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 116518970
methyl 3-[(3-chlorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78984035
methyl 3-[(5-fluoro-2-methylphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 115970502
methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 115536450
methyl 3-[(4-ethylphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78983733
methyl 3-[(5-chloropyrazin-2-yl)methyl-ethylamino]propanoate
CID 103055309
methyl 3-[[3-(aminomethyl)-2-fluorophenyl]methyl-(2-methoxyethyl)amino]propanoate
CID 107113550
4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669921
methyl 3-[(3-ethylimidazol-4-yl)methyl-(2-methoxyethyl)amino]propanoate
CID 115536390
methyl 3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-(2-methoxyethyl)amino]propanoate
CID 115536442

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate (CID 116519887) is methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)Cc1cnc(Cl)cc1Cl.
What is the InChIKey of methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate?
The InChIKey is OFSWUPRGYZKOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O3/c1-19-6-5-17(4-3-13(18)20-2)9-10-8-16-12(15)7-11(10)14/h7-8H,3-6,9H2,1-2H3.
What are the key properties of methyl 3-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate?
methyl 3-[(4,6-dichloro-3-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-[(4,6-dichloro-3-pyridinyl)methyl-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 116519887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).