3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one

C10H19ClN2O — CID 63609559

IUPAC3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
SMILESCC(CCl)C(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C10H19ClN2O/c1-8(6-11)10(14)13-5-4-12(3)9(2)7-13/h8-9H,4-7H2,1-3H3
InChIKeyUUIHXBXOIAGDSJ-UHFFFAOYSA-N
MW218.73 g/mol
LogP1.02
Rot. Bonds2

About 3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one

3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one (PubChem CID 63609559) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is 3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
PubChem CID63609559
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
SMILESCC(CCl)C(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C10H19ClN2O/c1-8(6-11)10(14)13-5-4-12(3)9(2)7-13/h8-9H,4-7H2,1-3H3
InChIKeyUUIHXBXOIAGDSJ-UHFFFAOYSA-N
XLogP1.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 63609743
(2R)-2-amino-1-(3,4-dimethylpiperazin-1-yl)propan-1-one
CID 63634392
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-hydroxypropan-1-one
CID 154650946
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
CID 63634723
3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79174324
3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 62727952
3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 103531434
3-[(3,4-dimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 63605097
2-[carboxymethyl-(3,4-dimethylpiperazine-1-carbonyl)amino]acetic acid
CID 63645834
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143
1-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79202672
3-chloro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 62727593

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one?
The IUPAC name of 3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one (CID 63609559) is 3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one is CC(CCl)C(=O)N1CCN(C)C(C)C1.
What is the InChIKey of 3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one?
The InChIKey is UUIHXBXOIAGDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O/c1-8(6-11)10(14)13-5-4-12(3)9(2)7-13/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one?
3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one has a molecular weight of 218.73 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 63609559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).