3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one

C13H22ClN3O — CID 106142180

IUPAC3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(NCC(C)(C)CCCCl)c1=O
InChIInChI=1S/C13H22ClN3O/c1-4-17-9-8-15-11(12(17)18)16-10-13(2,3)6-5-7-14/h8-9H,4-7,10H2,1-3H3,(H,15,16)
InChIKeyQVHUKBVKTRUBAW-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.72
Rot. Bonds7

About 3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one

3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one (PubChem CID 106142180) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one.

Molecular Properties

Compound Name3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one
PubChem CID106142180
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(NCC(C)(C)CCCCl)c1=O
InChIInChI=1S/C13H22ClN3O/c1-4-17-9-8-15-11(12(17)18)16-10-13(2,3)6-5-7-14/h8-9H,4-7,10H2,1-3H3,(H,15,16)
InChIKeyQVHUKBVKTRUBAW-UHFFFAOYSA-N
XLogP2.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one?
The IUPAC name of 3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one (CID 106142180) is 3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one.
What is the SMILES notation for 3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one?
The canonical SMILES for 3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one is CCn1ccnc(NCC(C)(C)CCCCl)c1=O.
What is the InChIKey of 3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one?
The InChIKey is QVHUKBVKTRUBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-4-17-9-8-15-11(12(17)18)16-10-13(2,3)6-5-7-14/h8-9H,4-7,10H2,1-3H3,(H,15,16).
What are the key properties of 3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one?
3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one has a molecular weight of 271.79 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,2-dimethylpentyl)amino]-1-ethylpyrazin-2-one is sourced from PubChem (CID 106142180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).