1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid

C23H35N3O5 — CID 2913366

IUPAC1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid
SMILESCC(C)CC(=O)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H33N3O.C2H2O4/c1-18(2)16-21(25)24-10-8-20(9-11-24)23-14-12-22(13-15-23)17-19-6-4-3-5-7-19;3-1(4)2(5)6/h3-7,18,20H,8-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYEHKANVNXGDFLJ-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.00
Rot. Bonds5

About 1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid

1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid (PubChem CID 2913366) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid
PubChem CID2913366
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid
SMILESCC(C)CC(=O)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H33N3O.C2H2O4/c1-18(2)16-21(25)24-10-8-20(9-11-24)23-14-12-22(13-15-23)17-19-6-4-3-5-7-19;3-1(4)2(5)6/h3-7,18,20H,8-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYEHKANVNXGDFLJ-UHFFFAOYSA-N
XLogP2.00
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.00
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

4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
2-methylpropyl 4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylate
CID 142773340
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid
CID 2912644
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid
CID 90483423
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethyl acetate
CID 174615690
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
4-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]morpholine;oxalic acid
CID 17369370

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid (CID 2913366) is 1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid is CC(C)CC(=O)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid?
The InChIKey is YEHKANVNXGDFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.C2H2O4/c1-18(2)16-21(25)24-10-8-20(9-11-24)23-14-12-22(13-15-23)17-19-6-4-3-5-7-19;3-1(4)2(5)6/h3-7,18,20H,8-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid?
1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid has a molecular weight of 433.55 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid is sourced from PubChem (CID 2913366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).