2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone

C13H19ClN4O — CID 62470919

IUPAC2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1ccnc(Cl)c1
InChIInChI=1S/C13H19ClN4O/c1-17(9-11-2-3-16-12(14)8-11)10-13(19)18-6-4-15-5-7-18/h2-3,8,15H,4-7,9-10H2,1H3
InChIKeyFQBRJUHZTUFABS-UHFFFAOYSA-N
MW282.77 g/mol
LogP0.60
Rot. Bonds4

About 2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone

2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone (PubChem CID 62470919) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
PubChem CID62470919
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1ccnc(Cl)c1
InChIInChI=1S/C13H19ClN4O/c1-17(9-11-2-3-16-12(14)8-11)10-13(19)18-6-4-15-5-7-18/h2-3,8,15H,4-7,9-10H2,1H3
InChIKeyFQBRJUHZTUFABS-UHFFFAOYSA-N
XLogP0.60
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018544
2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 120835856
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
2-[methyl(thiophen-3-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 55025197
2-[(2-amino-4-pyridinyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 62470329
2-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915111
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401
2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 114321058
2-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017271
2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 107883048
2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone
CID 119932464

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone (CID 62470919) is 2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone is CN(CC(=O)N1CCNCC1)Cc1ccnc(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The InChIKey is FQBRJUHZTUFABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-17(9-11-2-3-16-12(14)8-11)10-13(19)18-6-4-15-5-7-18/h2-3,8,15H,4-7,9-10H2,1H3.
What are the key properties of 2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone?
2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone has a molecular weight of 282.77 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 62470919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).