3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one

C29H57N5O3 — CID 159319034

IUPAC3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one
SMILESCC(C)C(=O)CN1CCCCC1.CC(C)C(=O)CN1CCN(C)CC1.CC(C)C(=O)CN1CCNCC1
InChIInChI=1S/C10H20N2O.C10H19NO.C9H18N2O/c1-9(2)10(13)8-12-6-4-11(3)5-7-12;1-9(2)10(12)8-11-6-4-3-5-7-11;1-8(2)9(12)7-11-5-3-10-4-6-11/h9H,4-8H2,1-3H3;9H,3-8H2,1-2H3;8,10H,3-7H2,1-2H3
InChIKeyLDNAWZGHHOOYFS-UHFFFAOYSA-N
MW523.81 g/mol
LogP2.27
Rot. Bonds9

About 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one

3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one (PubChem CID 159319034) has the molecular formula C29H57N5O3 and a molecular weight of 523.81 g/mol. Its IUPAC name is 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one
PubChem CID159319034
Molecular FormulaC29H57N5O3
Molecular Weight523.81 g/mol
Exact Mass523.45
IUPAC Name3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one
SMILESCC(C)C(=O)CN1CCCCC1.CC(C)C(=O)CN1CCN(C)CC1.CC(C)C(=O)CN1CCNCC1
InChIInChI=1S/C10H20N2O.C10H19NO.C9H18N2O/c1-9(2)10(13)8-12-6-4-11(3)5-7-12;1-9(2)10(12)8-11-6-4-3-5-7-11;1-8(2)9(12)7-11-5-3-10-4-6-11/h9H,4-8H2,1-3H3;9H,3-8H2,1-2H3;8,10H,3-7H2,1-2H3
InChIKeyLDNAWZGHHOOYFS-UHFFFAOYSA-N
XLogP2.27
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.81
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(Methylamino)propan-2-one;1-(4-methylpiperazin-1-yl)propan-2-one;4-piperidin-1-ylbutan-2-one;1-(4-propylpiperazin-1-yl)propan-2-one
CID 54234763
N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide
CID 129292850
1-(2,5-Diazabicyclo[2.2.2]octan-2-yl)-3-methylbutan-2-one
CID 134237193
1,4-Dimethylpiperidine;1-methylpiperazin-2-one;piperazine
CID 145547684
3-Methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one)
CID 158422148
1,3-Dimethylpiperidin-4-one;1-methylpiperidin-4-one;3-methylpiperidin-4-one
CID 159347195
Methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one
CID 159657528
Ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one;vanadium
CID 172604282
Ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one
CID 172604832
Ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one
CID 172604852
1-[4-(Piperidin-4-ylmethyl)piperazin-1-yl]butan-2-one
CID 176576087
1-[4-[[1-[3-(Ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one;molecular hydrogen
CID 176576641

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one?
The IUPAC name of 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one (CID 159319034) is 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one.
What is the SMILES notation for 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one?
The canonical SMILES for 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one is CC(C)C(=O)CN1CCCCC1.CC(C)C(=O)CN1CCN(C)CC1.CC(C)C(=O)CN1CCNCC1.
What is the InChIKey of 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one?
The InChIKey is LDNAWZGHHOOYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.C10H19NO.C9H18N2O/c1-9(2)10(13)8-12-6-4-11(3)5-7-12;1-9(2)10(12)8-11-6-4-3-5-7-11;1-8(2)9(12)7-11-5-3-10-4-6-11/h9H,4-8H2,1-3H3;9H,3-8H2,1-2H3;8,10H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one?
3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one has a molecular weight of 523.81 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one is sourced from PubChem (CID 159319034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).