2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide

C21H23Cl2N3O — CID 46853258

IUPAC2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide
SMILESCN1CC2CCC1(C(NC(=O)c1c(Cl)ccnc1Cl)c1ccccc1)CC2
InChIInChI=1S/C21H23Cl2N3O/c1-26-13-14-7-10-21(26,11-8-14)18(15-5-3-2-4-6-15)25-20(27)17-16(22)9-12-24-19(17)23/h2-6,9,12,14,18H,7-8,10-11,13H2,1H3,(H,25,27)
InChIKeyAXLOYHIDALTBFN-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.73
Rot. Bonds4

About 2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide

2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide (PubChem CID 46853258) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is 2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide
PubChem CID46853258
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC Name2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide
SMILESCN1CC2CCC1(C(NC(=O)c1c(Cl)ccnc1Cl)c1ccccc1)CC2
InChIInChI=1S/C21H23Cl2N3O/c1-26-13-14-7-10-21(26,11-8-14)18(15-5-3-2-4-6-15)25-20(27)17-16(22)9-12-24-19(17)23/h2-6,9,12,14,18H,7-8,10-11,13H2,1H3,(H,25,27)
InChIKeyAXLOYHIDALTBFN-UHFFFAOYSA-N
XLogP4.73
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide?
The IUPAC name of 2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide (CID 46853258) is 2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide?
The canonical SMILES for 2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide is CN1CC2CCC1(C(NC(=O)c1c(Cl)ccnc1Cl)c1ccccc1)CC2.
What is the InChIKey of 2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide?
The InChIKey is AXLOYHIDALTBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-26-13-14-7-10-21(26,11-8-14)18(15-5-3-2-4-6-15)25-20(27)17-16(22)9-12-24-19(17)23/h2-6,9,12,14,18H,7-8,10-11,13H2,1H3,(H,25,27).
What are the key properties of 2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide?
2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide has a molecular weight of 404.34 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide is sourced from PubChem (CID 46853258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).