N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine

C17H20ClN3O — CID 67442792

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine
SMILESCc1cc(Cl)c/c(=N\[C@H]2CCN(Cc3ccccc3)C2)n1O
InChIInChI=1S/C17H20ClN3O/c1-13-9-15(18)10-17(21(13)22)19-16-7-8-20(12-16)11-14-5-3-2-4-6-14/h2-6,9-10,16,22H,7-8,11-12H2,1H3/b19-17+/t16-/m0/s1
InChIKeyZOEQVZUXCLGXNP-QBHGPPCGSA-N
MW317.82 g/mol
LogP2.86
Rot. Bonds3

About N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine

N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine (PubChem CID 67442792) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine
PubChem CID67442792
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine
SMILESCc1cc(Cl)c/c(=N\[C@H]2CCN(Cc3ccccc3)C2)n1O
InChIInChI=1S/C17H20ClN3O/c1-13-9-15(18)10-17(21(13)22)19-16-7-8-20(12-16)11-14-5-3-2-4-6-14/h2-6,9-10,16,22H,7-8,11-12H2,1H3/b19-17+/t16-/m0/s1
InChIKeyZOEQVZUXCLGXNP-QBHGPPCGSA-N
XLogP2.86
TPSA40.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol
CID 135598272
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589
1-benzyl-3-(3-chlorophenyl)piperidin-4-amine
CID 11601858
(3S,4R)-4-amino-1-benzylpiperidin-3-ol;hydrochloride
CID 67227523
(3S,4S)-1-benzyl-3-methylpiperidin-4-amine
CID 34178997
(3R,4R)-4-amino-1-benzylpiperidin-3-ol;dihydrochloride
CID 163338239
1-benzyl-4-isothiocyanatopiperidine
CID 11806546
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
1-benzyl-3-ethylpyrrolidine
CID 12648208
1-benzyl-3-ethylpiperidin-4-ol
CID 23003710

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine (CID 67442792) is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine is Cc1cc(Cl)c/c(=N\[C@H]2CCN(Cc3ccccc3)C2)n1O.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine?
The InChIKey is ZOEQVZUXCLGXNP-QBHGPPCGSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-13-9-15(18)10-17(21(13)22)19-16-7-8-20(12-16)11-14-5-3-2-4-6-14/h2-6,9-10,16,22H,7-8,11-12H2,1H3/b19-17+/t16-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine?
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine has a molecular weight of 317.82 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine is sourced from PubChem (CID 67442792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).