3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride

C21H19Cl2N3O2 — CID 173125091

IUPAC3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(C=Cc1cnc(Nc2ccccc2Cc2ccccc2)c(Cl)c1)NO
InChIInChI=1S/C21H18ClN3O2.ClH/c22-18-13-16(10-11-20(26)25-27)14-23-21(18)24-19-9-5-4-8-17(19)12-15-6-2-1-3-7-15;/h1-11,13-14,27H,12H2,(H,23,24)(H,25,26);1H
InChIKeyVRUZXVMETHJWQY-UHFFFAOYSA-N
MW416.31 g/mol
LogP5.01
Rot. Bonds6

About 3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride

3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (PubChem CID 173125091) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is 3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
PubChem CID173125091
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(C=Cc1cnc(Nc2ccccc2Cc2ccccc2)c(Cl)c1)NO
InChIInChI=1S/C21H18ClN3O2.ClH/c22-18-13-16(10-11-20(26)25-27)14-23-21(18)24-19-9-5-4-8-17(19)12-15-6-2-1-3-7-15;/h1-11,13-14,27H,12H2,(H,23,24)(H,25,26);1H
InChIKeyVRUZXVMETHJWQY-UHFFFAOYSA-N
XLogP5.01
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.31
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The IUPAC name of 3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (CID 173125091) is 3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.
What is the SMILES notation for 3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The canonical SMILES for 3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is Cl.O=C(C=Cc1cnc(Nc2ccccc2Cc2ccccc2)c(Cl)c1)NO.
What is the InChIKey of 3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The InChIKey is VRUZXVMETHJWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2.ClH/c22-18-13-16(10-11-20(26)25-27)14-23-21(18)24-19-9-5-4-8-17(19)12-15-6-2-1-3-7-15;/h1-11,13-14,27H,12H2,(H,23,24)(H,25,26);1H.
What are the key properties of 3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride has a molecular weight of 416.31 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is sourced from PubChem (CID 173125091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).