5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol

C14H23ClN2O5 — CID 159213008

IUPAC5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol
SMILESCC(O)CO.CCOCCCNc1ncc(Cl)cc1C(=O)O
InChIInChI=1S/C11H15ClN2O3.C3H8O2/c1-2-17-5-3-4-13-10-9(11(15)16)6-8(12)7-14-10;1-3(5)2-4/h6-7H,2-5H2,1H3,(H,13,14)(H,15,16);3-5H,2H2,1H3
InChIKeyKQSRBUAABPOHQD-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.63
Rot. Bonds8

About 5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol

5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol (PubChem CID 159213008) has the molecular formula C14H23ClN2O5 and a molecular weight of 334.80 g/mol. Its IUPAC name is 5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol.

Molecular Properties

Compound Name5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol
PubChem CID159213008
Molecular FormulaC14H23ClN2O5
Molecular Weight334.80 g/mol
Exact Mass334.13
IUPAC Name5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol
SMILESCC(O)CO.CCOCCCNc1ncc(Cl)cc1C(=O)O
InChIInChI=1S/C11H15ClN2O3.C3H8O2/c1-2-17-5-3-4-13-10-9(11(15)16)6-8(12)7-14-10;1-3(5)2-4/h6-7H,2-5H2,1H3,(H,13,14)(H,15,16);3-5H,2H2,1H3
InChIKeyKQSRBUAABPOHQD-UHFFFAOYSA-N
XLogP1.63
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2-ethoxyethylamino)pyridine-3-carboxylic acid;2-ethoxyethanol
CID 157290725
5-fluoro-2-[3-(2-hydroxyethoxy)propylamino]pyridine-3-carboxylic acid
CID 106305372
5-amino-2-[3-(2-methoxyethoxy)propylamino]pyridine-3-carboxylic acid
CID 114098601
methyl 5-chloro-2-(propylamino)pyridine-3-carboxylate
CID 19791897
5-fluoro-2-(4-propan-2-yloxybutylamino)pyridine-3-carboxylic acid
CID 106003891
5-amino-2-(octylamino)pyridine-3-carboxylic acid
CID 114047314
5-bromo-2-(4-methylpentylamino)pyridine-3-carboxylic acid
CID 63537700
5-bromo-2-(3-hydroxybutylamino)pyridine-3-carboxylic acid
CID 64912935
5-chloro-2-N-(3-propoxypropyl)pyridine-2,3-diamine
CID 82942310
5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid
CID 161034847
5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid
CID 131431578
2-(3-butoxypropylamino)pyridine-3-carboxylic acid
CID 82341813

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol?
The IUPAC name of 5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol (CID 159213008) is 5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol.
What is the SMILES notation for 5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol?
The canonical SMILES for 5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol is CC(O)CO.CCOCCCNc1ncc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol?
The InChIKey is KQSRBUAABPOHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3.C3H8O2/c1-2-17-5-3-4-13-10-9(11(15)16)6-8(12)7-14-10;1-3(5)2-4/h6-7H,2-5H2,1H3,(H,13,14)(H,15,16);3-5H,2H2,1H3.
What are the key properties of 5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol?
5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol has a molecular weight of 334.80 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-ethoxypropylamino)pyridine-3-carboxylic acid;propane-1,2-diol is sourced from PubChem (CID 159213008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).