pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate

C16H14N2O3 — CID 166404376

IUPACpyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C(=O)OCc2ccncc2)cc1
InChIInChI=1S/C16H14N2O3/c1-2-15(19)18-14-5-3-13(4-6-14)16(20)21-11-12-7-9-17-10-8-12/h2-10H,1,11H2,(H,18,19)
InChIKeyBYZRDKDCTKGJCA-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.56
Rot. Bonds5

About pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate

pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate (PubChem CID 166404376) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate
PubChem CID166404376
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Namepyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C(=O)OCc2ccncc2)cc1
InChIInChI=1S/C16H14N2O3/c1-2-15(19)18-14-5-3-13(4-6-14)16(20)21-11-12-7-9-17-10-8-12/h2-10H,1,11H2,(H,18,19)
InChIKeyBYZRDKDCTKGJCA-UHFFFAOYSA-N
XLogP2.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclopropylmethyl 4-(prop-2-enoylamino)benzoate
CID 166403261
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium
CID 137274434
(4-bromophenyl)methyl pyridine-4-carboxylate
CID 1094796
pyridin-4-ylmethyl N-(4-methylphenyl)carbamate
CID 21000
pyridin-4-ylmethyl N-(4-fluorophenyl)carbamate
CID 21001
(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate
CID 71412819
[4-(prop-2-enoylamino)phenyl]mercury
CID 67534138
pyridin-4-ylmethyl 4-amino-3-fluorobenzoate
CID 55102687
(4-ethenylphenyl)methyl 4-(ethylamino)benzoate
CID 89090655
(4-sulfamoylphenyl)methyl pyridine-4-carboxylate
CID 4114283
benzyl 4-formamidobenzoate
CID 100979442

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate?
The IUPAC name of pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate (CID 166404376) is pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate.
What is the SMILES notation for pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate?
The canonical SMILES for pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate is C=CC(=O)Nc1ccc(C(=O)OCc2ccncc2)cc1.
What is the InChIKey of pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate?
The InChIKey is BYZRDKDCTKGJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-2-15(19)18-14-5-3-13(4-6-14)16(20)21-11-12-7-9-17-10-8-12/h2-10H,1,11H2,(H,18,19).
What are the key properties of pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate?
pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate has a molecular weight of 282.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate is sourced from PubChem (CID 166404376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).