methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one

C45H94N6O4 — CID 158211986

IUPACmethane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
SMILESC.C.C.CC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCN(C(C)C)CC1.CC(C)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C12H24N2O.C10H20N2O.2C10H19NO.3CH4/c1-10(2)9-12(15)14-7-5-13(6-8-14)11(3)4;1-9(2)8-10(13)12-6-4-11(3)5-7-12;2*1-9(2)8-10(12)11-6-4-3-5-7-11;;;/h10-11H,5-9H2,1-4H3;9H,4-8H2,1-3H3;2*9H,3-8H2,1-2H3;3*1H4
InChIKeyGCEPFUZCQKGOTL-UHFFFAOYSA-N
MW783.29 g/mol
LogP8.39
Rot. Bonds9

About methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one

methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 158211986) has the molecular formula C45H94N6O4 and a molecular weight of 783.29 g/mol. Its IUPAC name is methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Namemethane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
PubChem CID158211986
Molecular FormulaC45H94N6O4
Molecular Weight783.29 g/mol
Exact Mass782.73
IUPAC Namemethane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
SMILESC.C.C.CC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCN(C(C)C)CC1.CC(C)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C12H24N2O.C10H20N2O.2C10H19NO.3CH4/c1-10(2)9-12(15)14-7-5-13(6-8-14)11(3)4;1-9(2)8-10(13)12-6-4-11(3)5-7-12;2*1-9(2)8-10(12)11-6-4-3-5-7-11;;;/h10-11H,5-9H2,1-4H3;9H,4-8H2,1-3H3;2*9H,3-8H2,1-2H3;3*1H4
InChIKeyGCEPFUZCQKGOTL-UHFFFAOYSA-N
XLogP8.39
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.29
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 164632263
(1-Butylpiperidin-4-yl)-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
CID 21135909
2-[4-(4-Methylpiperidin-1-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 58826296
(4-Tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone
CID 134582769
1-(4-Acetylpiperazin-1-yl)-3-methylpentan-1-one;formaldehyde;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one
CID 144239365
N,3-dimethyl-N-(1-methylpiperidin-4-yl)butanamide;methane;tetrakis(2-methylbutane);1-methyl-4-(2-methylpropyl)piperazine
CID 157093889
N,3-dimethyl-N-(1-methylpiperidin-4-yl)butanamide;tetrakis(2-methylbutane);1-methyl-4-(2-methylpropyl)piperazine
CID 157368902
4-Tert-butyl-1-(1-tert-butylpiperidin-4-yl)piperazin-2-one
CID 157437984
Bis(1-tert-butyl-4-methylpiperazine);4-tert-butyl-1-methylpiperazin-2-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane;methane
CID 157499259
N,3-dimethyl-N-(1-methylpiperidin-4-yl)butanamide;methane;tetrakis(2-methylbutane);1-methyl-4-(2-methylpropyl)piperazine
CID 157969724
1-Methyl-4-propan-2-ylpiperazine;4-methyl-1-propan-2-ylpiperidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidin-2-one
CID 158191861
1-[4-(Dimethylamino)piperidin-1-yl]-3-methylbutan-1-one;2,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 158534491

Frequently Asked Questions

What is the IUPAC name of methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one (CID 158211986) is methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one is C.C.C.CC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCN(C(C)C)CC1.CC(C)CC(=O)N1CCN(C)CC1.
What is the InChIKey of methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is GCEPFUZCQKGOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O.C10H20N2O.2C10H19NO.3CH4/c1-10(2)9-12(15)14-7-5-13(6-8-14)11(3)4;1-9(2)8-10(13)12-6-4-11(3)5-7-12;2*1-9(2)8-10(12)11-6-4-3-5-7-11;;;/h10-11H,5-9H2,1-4H3;9H,4-8H2,1-3H3;2*9H,3-8H2,1-2H3;3*1H4.
What are the key properties of methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 783.29 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 158211986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).