(3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid

C22H33N3O7 — CID 2913713

IUPAC(3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
SMILESCCN1CCN(C2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H31N3O3.C2H2O4/c1-4-21-9-11-22(12-10-21)17-5-7-23(8-6-17)20(24)16-13-18(25-2)15-19(14-16)26-3;3-1(4)2(5)6/h13-15,17H,4-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyKATCWNPUGUXYKL-UHFFFAOYSA-N
MW451.52 g/mol
LogP1.10
Rot. Bonds5

About (3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid

(3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid (PubChem CID 2913713) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
PubChem CID2913713
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Name(3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
SMILESCCN1CCN(C2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H31N3O3.C2H2O4/c1-4-21-9-11-22(12-10-21)17-5-7-23(8-6-17)20(24)16-13-18(25-2)15-19(14-16)26-3;3-1(4)2(5)6/h13-15,17H,4-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyKATCWNPUGUXYKL-UHFFFAOYSA-N
XLogP1.10
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid with MolForge

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Related Compounds

(3-amino-5-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 81090979
(4-cyclopentylpiperazin-1-yl)-(3-methoxyphenyl)methanone;oxalic acid
CID 17366000
[1-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 42693463
(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2910930
[4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid
CID 163327888
[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 1360916
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 32823717
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482
(3,5-dimethoxyphenyl)-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 122135627
(3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17384983
(3S)-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 858669
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975160

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid (CID 2913713) is (3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid is CCN1CCN(C2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid?
The InChIKey is KATCWNPUGUXYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.C2H2O4/c1-4-21-9-11-22(12-10-21)17-5-7-23(8-6-17)20(24)16-13-18(25-2)15-19(14-16)26-3;3-1(4)2(5)6/h13-15,17H,4-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of (3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid?
(3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid has a molecular weight of 451.52 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 2913713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).