6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride

C21H17ClN4O — CID 174201368

IUPAC6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc(CC(N)c2ccccc2-c2noc3ccccc23)nc1
InChIInChI=1S/C21H16N4O.ClH/c22-12-14-9-10-15(24-13-14)11-19(23)16-5-1-2-6-17(16)21-18-7-3-4-8-20(18)26-25-21;/h1-10,13,19H,11,23H2;1H
InChIKeyWNIXHJZQKLLTTG-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.43
Rot. Bonds4

About 6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride

6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride (PubChem CID 174201368) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride
PubChem CID174201368
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc(CC(N)c2ccccc2-c2noc3ccccc23)nc1
InChIInChI=1S/C21H16N4O.ClH/c22-12-14-9-10-15(24-13-14)11-19(23)16-5-1-2-6-17(16)21-18-7-3-4-8-20(18)26-25-21;/h1-10,13,19H,11,23H2;1H
InChIKeyWNIXHJZQKLLTTG-UHFFFAOYSA-N
XLogP4.43
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride (CID 174201368) is 6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride is Cl.N#Cc1ccc(CC(N)c2ccccc2-c2noc3ccccc23)nc1.
What is the InChIKey of 6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride?
The InChIKey is WNIXHJZQKLLTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O.ClH/c22-12-14-9-10-15(24-13-14)11-19(23)16-5-1-2-6-17(16)21-18-7-3-4-8-20(18)26-25-21;/h1-10,13,19H,11,23H2;1H.
What are the key properties of 6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride?
6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride has a molecular weight of 376.85 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 174201368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).