ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one

C17H36N4O — CID 178000239

IUPACethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC.CC(C)CC(=O)N1CCN(CN2CCN(C)CC2)CC1
InChIInChI=1S/C15H30N4O.C2H6/c1-14(2)12-15(20)19-10-8-18(9-11-19)13-17-6-4-16(3)5-7-17;1-2/h14H,4-13H2,1-3H3;1-2H3
InChIKeyXITQDIKYQDHGLP-UHFFFAOYSA-N
MW312.50 g/mol
LogP1.41
Rot. Bonds4

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

ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 178000239) has the molecular formula C17H36N4O and a molecular weight of 312.50 g/mol. Its IUPAC name is ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Nameethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID178000239
Molecular FormulaC17H36N4O
Molecular Weight312.50 g/mol
Exact Mass312.29
IUPAC Nameethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC.CC(C)CC(=O)N1CCN(CN2CCN(C)CC2)CC1
InChIInChI=1S/C15H30N4O.C2H6/c1-14(2)12-15(20)19-10-8-18(9-11-19)13-17-6-4-16(3)5-7-17;1-2/h14H,4-13H2,1-3H3;1-2H3
InChIKeyXITQDIKYQDHGLP-UHFFFAOYSA-N
XLogP1.41
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000232
1-[4-(4-aminobutyl)piperazin-1-yl]-3-methylbutan-1-one
CID 43251848
3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one
CID 115267934
2-methyl-8-[4-(3-methylbutanoyl)piperazin-1-yl]octan-4-one
CID 159943542
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110708612
(3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid
CID 7333621
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid
CID 2912644
2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide
CID 129177596
3-methyl-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 70703521
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 83084266
methyl 4-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817694

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one (CID 178000239) is ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one is CC.CC(C)CC(=O)N1CCN(CN2CCN(C)CC2)CC1.
What is the InChIKey of ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is XITQDIKYQDHGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O.C2H6/c1-14(2)12-15(20)19-10-8-18(9-11-19)13-17-6-4-16(3)5-7-17;1-2/h14H,4-13H2,1-3H3;1-2H3.
What are the key properties of ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one?
ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 312.50 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 178000239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).