(3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine

C17H21N3O — CID 99796749

IUPAC(3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine
SMILESCc1c[n+]([O-])ccc1N1CCC[C@H](Nc2ccccc2)C1
InChIInChI=1S/C17H21N3O/c1-14-12-20(21)11-9-17(14)19-10-5-8-16(13-19)18-15-6-3-2-4-7-15/h2-4,6-7,9,11-12,16,18H,5,8,10,13H2,1H3/t16-/m0/s1
InChIKeyPBCGSHJRWDNUGL-INIZCTEOSA-N
MW283.38 g/mol
LogP2.71
Rot. Bonds3

About (3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine

(3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine (PubChem CID 99796749) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine
PubChem CID99796749
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine
SMILESCc1c[n+]([O-])ccc1N1CCC[C@H](Nc2ccccc2)C1
InChIInChI=1S/C17H21N3O/c1-14-12-20(21)11-9-17(14)19-10-5-8-16(13-19)18-15-6-3-2-4-7-15/h2-4,6-7,9,11-12,16,18H,5,8,10,13H2,1H3/t16-/m0/s1
InChIKeyPBCGSHJRWDNUGL-INIZCTEOSA-N
XLogP2.71
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine?
The IUPAC name of (3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine (CID 99796749) is (3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine.
What is the SMILES notation for (3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine?
The canonical SMILES for (3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine is Cc1c[n+]([O-])ccc1N1CCC[C@H](Nc2ccccc2)C1.
What is the InChIKey of (3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine?
The InChIKey is PBCGSHJRWDNUGL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21N3O/c1-14-12-20(21)11-9-17(14)19-10-5-8-16(13-19)18-15-6-3-2-4-7-15/h2-4,6-7,9,11-12,16,18H,5,8,10,13H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine?
(3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine has a molecular weight of 283.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methyl-1-oxidopyridin-1-ium-4-yl)-N-phenylpiperidin-3-amine is sourced from PubChem (CID 99796749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).