methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate

C19H23ClN2O4 — CID 166869395

IUPACmethyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate
SMILESCCC(NCc1ccc(C(=O)OC)nc1)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C19H23ClN2O4/c1-5-14(13-7-9-16(24-2)18(25-3)17(13)20)21-10-12-6-8-15(22-11-12)19(23)26-4/h6-9,11,14,21H,5,10H2,1-4H3
InChIKeyXTSGABZHQMBWLL-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.78
Rot. Bonds8

About methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate

methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate (PubChem CID 166869395) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate
PubChem CID166869395
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Namemethyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate
SMILESCCC(NCc1ccc(C(=O)OC)nc1)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C19H23ClN2O4/c1-5-14(13-7-9-16(24-2)18(25-3)17(13)20)21-10-12-6-8-15(22-11-12)19(23)26-4/h6-9,11,14,21H,5,10H2,1-4H3
InChIKeyXTSGABZHQMBWLL-UHFFFAOYSA-N
XLogP3.78
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate (CID 166869395) is methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate is CCC(NCc1ccc(C(=O)OC)nc1)c1ccc(OC)c(OC)c1Cl.
What is the InChIKey of methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate?
The InChIKey is XTSGABZHQMBWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-5-14(13-7-9-16(24-2)18(25-3)17(13)20)21-10-12-6-8-15(22-11-12)19(23)26-4/h6-9,11,14,21H,5,10H2,1-4H3.
What are the key properties of methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate?
methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 166869395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).