3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid

C17H31N3O5 — CID 2912644

IUPAC3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid
SMILESCC(C)CC(=O)N1CCC(N2CCN(C)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H29N3O.C2H2O4/c1-13(2)12-15(19)18-6-4-14(5-7-18)17-10-8-16(3)9-11-17;3-1(4)2(5)6/h13-14H,4-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPDSYPRBYFPKHMV-UHFFFAOYSA-N
MW357.45 g/mol
LogP0.43
Rot. Bonds3

About 3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid

3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid (PubChem CID 2912644) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid.

Molecular Properties

Compound Name3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid
PubChem CID2912644
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Name3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid
SMILESCC(C)CC(=O)N1CCC(N2CCN(C)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H29N3O.C2H2O4/c1-13(2)12-15(19)18-6-4-14(5-7-18)17-10-8-16(3)9-11-17;3-1(4)2(5)6/h13-14H,4-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPDSYPRBYFPKHMV-UHFFFAOYSA-N
XLogP0.43
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid
CID 2913366
1-(4-cycloheptylpiperazin-1-yl)-3-methylbutan-1-one
CID 113074898
1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 178115862
1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one
CID 54447693
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 806442
3-methyl-1-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one
CID 42693420
1-[4-(4-methylpiperazin-1-yl)azepan-1-yl]ethanone
CID 146290512
ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000239
ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate
CID 58136060
3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995440
4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl chloride;hydrochloride
CID 168873592
(3aS,7aS)-3-[1-[1-(3-methylbutanoyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24883164

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid?
The IUPAC name of 3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid (CID 2912644) is 3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid.
What is the SMILES notation for 3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid?
The canonical SMILES for 3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid is CC(C)CC(=O)N1CCC(N2CCN(C)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid?
The InChIKey is PDSYPRBYFPKHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O.C2H2O4/c1-13(2)12-15(19)18-6-4-14(5-7-18)17-10-8-16(3)9-11-17;3-1(4)2(5)6/h13-14H,4-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid?
3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid has a molecular weight of 357.45 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid is sourced from PubChem (CID 2912644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).