3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one

C9H17ClN2O — CID 155448457

IUPAC3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one
SMILESCC1CN(C(=O)CCCl)[C@H](C)CN1
InChIInChI=1S/C9H17ClN2O/c1-7-6-12(8(2)5-11-7)9(13)3-4-10/h7-8,11H,3-6H2,1-2H3/t7?,8-/m1/s1
InChIKeyPEKHJIKOMFCBTQ-BRFYHDHCSA-N
MW204.70 g/mol
LogP0.82
Rot. Bonds2

About 3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one

3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one (PubChem CID 155448457) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one
PubChem CID155448457
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one
SMILESCC1CN(C(=O)CCCl)[C@H](C)CN1
InChIInChI=1S/C9H17ClN2O/c1-7-6-12(8(2)5-11-7)9(13)3-4-10/h7-8,11H,3-6H2,1-2H3/t7?,8-/m1/s1
InChIKeyPEKHJIKOMFCBTQ-BRFYHDHCSA-N
XLogP0.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one (CID 155448457) is 3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one is CC1CN(C(=O)CCCl)[C@H](C)CN1.
What is the InChIKey of 3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one?
The InChIKey is PEKHJIKOMFCBTQ-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-7-6-12(8(2)5-11-7)9(13)3-4-10/h7-8,11H,3-6H2,1-2H3/t7?,8-/m1/s1.
What are the key properties of 3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one?
3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one has a molecular weight of 204.70 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(2R)-2,5-dimethylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 155448457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).