(2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one

C12H25N3O — CID 71000045

IUPAC(2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCC(C)[C@H](C(=O)N1CCN(C)CC1)N(C)C
InChIInChI=1S/C12H25N3O/c1-10(2)11(13(3)4)12(16)15-8-6-14(5)7-9-15/h10-11H,6-9H2,1-5H3/t11-/m1/s1
InChIKeySMCXWWYOEJUGOD-LLVKDONJSA-N
MW227.35 g/mol
LogP0.35
Rot. Bonds3

About (2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one

(2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 71000045) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID71000045
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name(2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCC(C)[C@H](C(=O)N1CCN(C)CC1)N(C)C
InChIInChI=1S/C12H25N3O/c1-10(2)11(13(3)4)12(16)15-8-6-14(5)7-9-15/h10-11H,6-9H2,1-5H3/t11-/m1/s1
InChIKeySMCXWWYOEJUGOD-LLVKDONJSA-N
XLogP0.35
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dimethylamino)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 82508777
2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3485569
2-(dimethylamino)-3-methyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119561287
2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3273405
1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
CID 119415773
1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
CID 119423303
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 156637210
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 122361126
3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-2-sulfanylbutan-1-one
CID 107021855
2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 43209354
(2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 28745495
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 28745499

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one (CID 71000045) is (2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one is CC(C)[C@H](C(=O)N1CCN(C)CC1)N(C)C.
What is the InChIKey of (2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is SMCXWWYOEJUGOD-LLVKDONJSA-N. The full InChI is InChI=1S/C12H25N3O/c1-10(2)11(13(3)4)12(16)15-8-6-14(5)7-9-15/h10-11H,6-9H2,1-5H3/t11-/m1/s1.
What are the key properties of (2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one?
(2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 227.35 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 71000045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).