methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate

C16H18N2O3 — CID 114408903

IUPACmethyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(OCCCc2ccccc2)n1
InChIInChI=1S/C16H18N2O3/c1-20-16(19)14-10-9-13(17)15(18-14)21-11-5-8-12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11,17H2,1H3
InChIKeyKKLQKDONHIGVLF-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.46
Rot. Bonds6

About methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate

methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate (PubChem CID 114408903) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate
PubChem CID114408903
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(OCCCc2ccccc2)n1
InChIInChI=1S/C16H18N2O3/c1-20-16(19)14-10-9-13(17)15(18-14)21-11-5-8-12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11,17H2,1H3
InChIKeyKKLQKDONHIGVLF-UHFFFAOYSA-N
XLogP2.46
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-6-(2-hydroxyethoxy)pyridine-2-carboxylate
CID 114408695
methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate
CID 114408846
methyl 5-amino-6-[(3-bromophenyl)methoxy]pyridine-2-carboxylate
CID 114409176
methyl 5-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2-carboxylate
CID 135136562
5-amino-6-(3-pyridin-4-ylpropoxy)pyridine-2-carboxamide
CID 114408728
methyl 5-amino-6-[(4-bromophenyl)methoxy]pyridine-2-carboxylate
CID 114409174
methyl 5-amino-6-[2-[cyclopropyl(methyl)amino]ethoxy]pyridine-2-carboxylate
CID 102740382
5-amino-6-butoxypyridine-2-carboxylic acid
CID 114408773
5-amino-6-phenylmethoxypyridine-2-carboxamide
CID 114408377
methyl 5-amino-6-(4-methylpentan-2-yloxy)pyridine-2-carboxylate
CID 114408539
2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710089
1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone
CID 83119690

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate (CID 114408903) is methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate is COC(=O)c1ccc(N)c(OCCCc2ccccc2)n1.
What is the InChIKey of methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate?
The InChIKey is KKLQKDONHIGVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-16(19)14-10-9-13(17)15(18-14)21-11-5-8-12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11,17H2,1H3.
What are the key properties of methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate?
methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate is sourced from PubChem (CID 114408903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).