ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one

C17H35N3O — CID 172604852

IUPACethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one
SMILESCC.CC(C)C(=O)CN1CCC(CN2CCNCC2)CC1
InChIInChI=1S/C15H29N3O.C2H6/c1-13(2)15(19)12-17-7-3-14(4-8-17)11-18-9-5-16-6-10-18;1-2/h13-14,16H,3-12H2,1-2H3;1-2H3
InChIKeyJMWDJYYLCARADK-UHFFFAOYSA-N
MW297.49 g/mol
LogP1.85
Rot. Bonds5

About ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one

ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one (PubChem CID 172604852) has the molecular formula C17H35N3O and a molecular weight of 297.49 g/mol. Its IUPAC name is ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Nameethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one
PubChem CID172604852
Molecular FormulaC17H35N3O
Molecular Weight297.49 g/mol
Exact Mass297.28
IUPAC Nameethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one
SMILESCC.CC(C)C(=O)CN1CCC(CN2CCNCC2)CC1
InChIInChI=1S/C15H29N3O.C2H6/c1-13(2)15(19)12-17-7-3-14(4-8-17)11-18-9-5-16-6-10-18;1-2/h13-14,16H,3-12H2,1-2H3;1-2H3
InChIKeyJMWDJYYLCARADK-UHFFFAOYSA-N
XLogP1.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Piperazin-1-yl-1-piperidin-4-ylethanone
CID 20377929
3-Methyl-1-piperazin-1-ylbutan-2-one
CID 20596586
1-[4-(Piperazin-1-ylmethyl)piperidin-1-yl]propan-2-one
CID 53832390
2-Piperidin-1-yl-1-piperidin-4-ylethanone
CID 54187909
1-(4-Methylpiperazin-4-ium-1-yl)propan-2-one;1-(1-methylpiperidin-1-ium-3-yl)propan-2-one
CID 54411564
4-Methyl-1-piperazin-1-ylpentan-2-one
CID 58418412
(1-Methylpiperidin-4-yl)-piperazin-2-ylmethanone
CID 69133646
2-Piperazin-1-yl-1-piperidin-4-ylpropan-1-one
CID 70595709
2-Piperazin-1-yl-1-piperidin-4-ylbutan-1-one
CID 70597480
3-Methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one
CID 70883443
2-amino-N,N-diethylacetamide;1-ethyl-4-(2-piperidin-4-ylethyl)piperazine-2,5-dione
CID 91473668
1-[(4-Methyl-5-piperazin-1-ylpentyl)amino]propan-2-one
CID 129151145

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one?
The IUPAC name of ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one (CID 172604852) is ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one.
What is the SMILES notation for ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one?
The canonical SMILES for ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one is CC.CC(C)C(=O)CN1CCC(CN2CCNCC2)CC1.
What is the InChIKey of ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one?
The InChIKey is JMWDJYYLCARADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O.C2H6/c1-13(2)15(19)12-17-7-3-14(4-8-17)11-18-9-5-16-6-10-18;1-2/h13-14,16H,3-12H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one?
ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one has a molecular weight of 297.49 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-2-one is sourced from PubChem (CID 172604852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).