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

C30H61N5O3 — CID 159657528

IUPACmethane;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
SMILESC.CC(C)C(=O)CN1CCCCC1.CC(C)C(=O)CN1CCN(C)CC1.CC(C)C(=O)CN1CCNCC1
InChIInChI=1S/C10H20N2O.C10H19NO.C9H18N2O.CH4/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;1H4
InChIKeyMSJCFOBYBYSANF-UHFFFAOYSA-N
MW539.85 g/mol
LogP2.91
Rot. Bonds9

About 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

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 (PubChem CID 159657528) has the molecular formula C30H61N5O3 and a molecular weight of 539.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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 CID159657528
Molecular FormulaC30H61N5O3
Molecular Weight539.85 g/mol
Exact Mass539.48
IUPAC Namemethane;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
SMILESC.CC(C)C(=O)CN1CCCCC1.CC(C)C(=O)CN1CCN(C)CC1.CC(C)C(=O)CN1CCNCC1
InChIInChI=1S/C10H20N2O.C10H19NO.C9H18N2O.CH4/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;1H4
InChIKeyMSJCFOBYBYSANF-UHFFFAOYSA-N
XLogP2.91
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.85
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-1-piperidin-1-ylbutan-2-one
CID 160735866
2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 177124273
2-(1,4-diazepan-1-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 55123228
methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397
1,4-dimethylpiperazine;methane;1-methylpiperazine;bis(1-methylpiperidine)
CID 160957043
3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one
CID 172604820
2-(1,4-diazepan-1-yl)-N-methyl-N-(3-methylbutan-2-yl)acetamide
CID 62839862
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,5-diazacyclododecane;1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 167628059
1-(2-piperazin-1-ylethyl)azocane
CID 60851971
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
N-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 62839250
2-(1,4-diazepan-1-yl)-N,N-di(propan-2-yl)acetamide;hydrochloride
CID 119906169

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)C(=O)CN1CCCCC1.CC(C)C(=O)CN1CCN(C)CC1.CC(C)C(=O)CN1CCNCC1.
What is the InChIKey of 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?
The InChIKey is MSJCFOBYBYSANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.C10H19NO.C9H18N2O.CH4/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;1H4.
What are the key properties of 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?
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 has a molecular weight of 539.85 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159657528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).