[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid

C23H35N3O5 — CID 126469034

IUPAC[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid
SMILESCCc1ccc(CN2CCC(C(=O)N3CCN(CC)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H33N3O.C2H2O4/c1-3-18-5-7-19(8-6-18)17-23-11-9-20(10-12-23)21(25)24-15-13-22(4-2)14-16-24;3-1(4)2(5)6/h5-8,20H,3-4,9-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZBEXWRWEARSLTA-UHFFFAOYSA-N
MW433.55 g/mol
LogP1.78
Rot. Bonds5

About [1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid

[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid (PubChem CID 126469034) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is [1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid.

Molecular Properties

Compound Name[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid
PubChem CID126469034
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid
SMILESCCc1ccc(CN2CCC(C(=O)N3CCN(CC)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H33N3O.C2H2O4/c1-3-18-5-7-19(8-6-18)17-23-11-9-20(10-12-23)21(25)24-15-13-22(4-2)14-16-24;3-1(4)2(5)6/h5-8,20H,3-4,9-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZBEXWRWEARSLTA-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
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-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3409585
[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 807342
(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151350
ethyl 1-[1-[(4-ethylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 1080789
[1-[(3-bromophenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 1096603
(4-ethylpiperazin-1-yl)-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 163328426
1-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46779037
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
(4-ethylpiperazin-1-yl)-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 4567358
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603

Frequently Asked Questions

What is the IUPAC name of [1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid?
The IUPAC name of [1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid (CID 126469034) is [1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid.
What is the SMILES notation for [1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid?
The canonical SMILES for [1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid is CCc1ccc(CN2CCC(C(=O)N3CCN(CC)CC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid?
The InChIKey is ZBEXWRWEARSLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.C2H2O4/c1-3-18-5-7-19(8-6-18)17-23-11-9-20(10-12-23)21(25)24-15-13-22(4-2)14-16-24;3-1(4)2(5)6/h5-8,20H,3-4,9-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid?
[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid has a molecular weight of 433.55 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 126469034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).