ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate

C17H18N2O4 — CID 110453092

IUPACethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(NCc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C17H18N2O4/c1-3-23-17(21)14-8-15(11-18-10-14)19-9-12-4-6-13(7-5-12)16(20)22-2/h4-8,10-11,19H,3,9H2,1-2H3
InChIKeyIXQKZZZRHNVGJH-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.66
Rot. Bonds6

About ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate

ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate (PubChem CID 110453092) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate
PubChem CID110453092
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nameethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(NCc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C17H18N2O4/c1-3-23-17(21)14-8-15(11-18-10-14)19-9-12-4-6-13(7-5-12)16(20)22-2/h4-8,10-11,19H,3,9H2,1-2H3
InChIKeyIXQKZZZRHNVGJH-UHFFFAOYSA-N
XLogP2.66
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[5-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109234145
ethyl 5-(tert-butylamino)pyridine-3-carboxylate
CID 82535159
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109235609
ethyl 5-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]pyridine-3-carboxylate
CID 110453095
ethyl 5-[(1-methylimidazol-2-yl)methylamino]pyridine-3-carboxylate
CID 82535225
ethyl 5-(pyridin-4-ylamino)pyridine-3-carboxylate
CID 82535099
ethyl 4-[[5-(furan-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109231605
N-(2-methoxyethyl)-5-[(4-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109227649
5-[(4-methylphenyl)methylamino]-N-propylpyridine-3-carboxamide
CID 109222786
ethyl 4-[[5-(2-methoxyethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109227795
methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate
CID 62809754

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate (CID 110453092) is ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate is CCOC(=O)c1cncc(NCc2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate?
The InChIKey is IXQKZZZRHNVGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-23-17(21)14-8-15(11-18-10-14)19-9-12-4-6-13(7-5-12)16(20)22-2/h4-8,10-11,19H,3,9H2,1-2H3.
What are the key properties of ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate?
ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 110453092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).