benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate

C22H22N2O4 — CID 174833774

IUPACbenzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate
SMILESCCOC(=O)c1ccc(N)cc1.O=C(OCc1ccccc1)c1cccnc1
InChIInChI=1S/C13H11NO2.C9H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11;1-2-12-9(11)7-3-5-8(10)6-4-7/h1-9H,10H2;3-6H,2,10H2,1H3
InChIKeyMINRCSDNLHJXEU-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.88
Rot. Bonds5

About benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate

benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate (PubChem CID 174833774) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate.

Molecular Properties

Compound Namebenzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate
PubChem CID174833774
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namebenzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate
SMILESCCOC(=O)c1ccc(N)cc1.O=C(OCc1ccccc1)c1cccnc1
InChIInChI=1S/C13H11NO2.C9H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11;1-2-12-9(11)7-3-5-8(10)6-4-7/h1-9H,10H2;3-6H,2,10H2,1H3
InChIKeyMINRCSDNLHJXEU-UHFFFAOYSA-N
XLogP3.88
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate
CID 157354656
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
benzyl pyridine-3-carboxylate;2-hydroxybenzoic acid
CID 162157539
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
ethyl 4-aminobenzoate
CID 2337
benzyl benzoate
CID 2345
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
[4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl pyridine-3-carboxylate
CID 141114966

Frequently Asked Questions

What is the IUPAC name of benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate?
The IUPAC name of benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate (CID 174833774) is benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate.
What is the SMILES notation for benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate?
The canonical SMILES for benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate is CCOC(=O)c1ccc(N)cc1.O=C(OCc1ccccc1)c1cccnc1.
What is the InChIKey of benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate?
The InChIKey is MINRCSDNLHJXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C9H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11;1-2-12-9(11)7-3-5-8(10)6-4-7/h1-9H,10H2;3-6H,2,10H2,1H3.
What are the key properties of benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate?
benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate has a molecular weight of 378.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate is sourced from PubChem (CID 174833774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).