3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol

C16H18ClN3O3 — CID 145436220

IUPAC3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol
SMILES[H]/N=C(/c1nc(-c2cccnc2OCC)cc(Cl)c1C)C(O)CO
InChIInChI=1S/C16H18ClN3O3/c1-3-23-16-10(5-4-6-19-16)12-7-11(17)9(2)15(20-12)14(18)13(22)8-21/h4-7,13,18,21-22H,3,8H2,1-2H3/b18-14+
InChIKeyUIXGLJAFGDKAGW-NBVRZTHBSA-N
MW335.79 g/mol
LogP2.23
Rot. Bonds6

About 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol

3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol (PubChem CID 145436220) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol.

Molecular Properties

Compound Name3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol
PubChem CID145436220
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol
SMILES[H]/N=C(/c1nc(-c2cccnc2OCC)cc(Cl)c1C)C(O)CO
InChIInChI=1S/C16H18ClN3O3/c1-3-23-16-10(5-4-6-19-16)12-7-11(17)9(2)15(20-12)14(18)13(22)8-21/h4-7,13,18,21-22H,3,8H2,1-2H3/b18-14+
InChIKeyUIXGLJAFGDKAGW-NBVRZTHBSA-N
XLogP2.23
TPSA99.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol?
The IUPAC name of 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol (CID 145436220) is 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol.
What is the SMILES notation for 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol?
The canonical SMILES for 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol is [H]/N=C(/c1nc(-c2cccnc2OCC)cc(Cl)c1C)C(O)CO.
What is the InChIKey of 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol?
The InChIKey is UIXGLJAFGDKAGW-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-3-23-16-10(5-4-6-19-16)12-7-11(17)9(2)15(20-12)14(18)13(22)8-21/h4-7,13,18,21-22H,3,8H2,1-2H3/b18-14+.
What are the key properties of 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol?
3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol has a molecular weight of 335.79 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol is sourced from PubChem (CID 145436220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).