(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone

C13H18BrN3O — CID 103752700

IUPAC(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCCN(C(=O)c2ccnc(Br)c2)C1
InChIInChI=1S/C13H18BrN3O/c1-16(2)11-4-3-7-17(9-11)13(18)10-5-6-15-12(14)8-10/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyNPFQATTWWOIKCB-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.01
Rot. Bonds2

About (2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone

(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 103752700) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
PubChem CID103752700
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCCN(C(=O)c2ccnc(Br)c2)C1
InChIInChI=1S/C13H18BrN3O/c1-16(2)11-4-3-7-17(9-11)13(18)10-5-6-15-12(14)8-10/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyNPFQATTWWOIKCB-UHFFFAOYSA-N
XLogP2.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
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-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone (CID 103752700) is (2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone is CN(C)C1CCCN(C(=O)c2ccnc(Br)c2)C1.
What is the InChIKey of (2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is NPFQATTWWOIKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-16(2)11-4-3-7-17(9-11)13(18)10-5-6-15-12(14)8-10/h5-6,8,11H,3-4,7,9H2,1-2H3.
What are the key properties of (2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone?
(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 312.21 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 103752700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).