(2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone

C20H24ClN3O — CID 24790513

IUPAC(2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
SMILESCC(C)c1ccc(NC2CCCN(C(=O)c3ccnc(Cl)c3)C2)cc1
InChIInChI=1S/C20H24ClN3O/c1-14(2)15-5-7-17(8-6-15)23-18-4-3-11-24(13-18)20(25)16-9-10-22-19(21)12-16/h5-10,12,14,18,23H,3-4,11,13H2,1-2H3
InChIKeyQTQURQGWNNWEOO-UHFFFAOYSA-N
MW357.89 g/mol
LogP4.58
Rot. Bonds4

About (2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone

(2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone (PubChem CID 24790513) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
PubChem CID24790513
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name(2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
SMILESCC(C)c1ccc(NC2CCCN(C(=O)c3ccnc(Cl)c3)C2)cc1
InChIInChI=1S/C20H24ClN3O/c1-14(2)15-5-7-17(8-6-15)23-18-4-3-11-24(13-18)20(25)16-9-10-22-19(21)12-16/h5-10,12,14,18,23H,3-4,11,13H2,1-2H3
InChIKeyQTQURQGWNNWEOO-UHFFFAOYSA-N
XLogP4.58
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.58
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-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone (CID 24790513) is (2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone is CC(C)c1ccc(NC2CCCN(C(=O)c3ccnc(Cl)c3)C2)cc1.
What is the InChIKey of (2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
The InChIKey is QTQURQGWNNWEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-14(2)15-5-7-17(8-6-15)23-18-4-3-11-24(13-18)20(25)16-9-10-22-19(21)12-16/h5-10,12,14,18,23H,3-4,11,13H2,1-2H3.
What are the key properties of (2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
(2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone has a molecular weight of 357.89 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 24790513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).