1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid

C21H32N2O7 — CID 647407

IUPAC1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid
SMILESCCOc1cc(CN2CCN(C(=O)CC(C)C)CC2)ccc1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H30N2O3.C2H2O4/c1-5-24-18-13-16(6-7-17(18)23-4)14-20-8-10-21(11-9-20)19(22)12-15(2)3;3-1(4)2(5)6/h6-7,13,15H,5,8-12,14H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyQXTAMJTZZCIRAF-UHFFFAOYSA-N
MW424.49 g/mol
LogP1.94
Rot. Bonds7

About 1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid

1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid (PubChem CID 647407) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid.

Molecular Properties

Compound Name1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid
PubChem CID647407
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid
SMILESCCOc1cc(CN2CCN(C(=O)CC(C)C)CC2)ccc1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H30N2O3.C2H2O4/c1-5-24-18-13-16(6-7-17(18)23-4)14-20-8-10-21(11-9-20)19(22)12-15(2)3;3-1(4)2(5)6/h6-7,13,15H,5,8-12,14H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyQXTAMJTZZCIRAF-UHFFFAOYSA-N
XLogP1.94
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-Methylenedioxybenzyl)-4-(1-oxobutyl)piperazine
CID 198798
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-piperidinecarboxamide
CID 3238551
N-[2-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986926
(-)-4-Benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-isobutylmorpholine-2-carboxamide
CID 16122905
Methyl 2-[1-(3,4-dimethoxybenzyl)-4-hydroxy-2-oxo-1,2-dihydro-3-pyridinyl]acetate
CID 54682925
4-[5-(4-Allyl-2-methoxyphenoxy)pentyl]morpholine
CID 3244531
1-(3,4-Dimethoxy-benzyl)-4-(2-fluoro-benzyl)-piperazine
CID 17366976
1-(3,4-Dimethoxy-benzyl)-4-(3-fluoro-benzyl)-piperazine
CID 17367298
Ethyl 1-(4-hydroxy-3-methoxybenzyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 23723958
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 670803
N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986866
N-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986908

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid?
The IUPAC name of 1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid (CID 647407) is 1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid.
What is the SMILES notation for 1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid?
The canonical SMILES for 1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid is CCOc1cc(CN2CCN(C(=O)CC(C)C)CC2)ccc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid?
The InChIKey is QXTAMJTZZCIRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3.C2H2O4/c1-5-24-18-13-16(6-7-17(18)23-4)14-20-8-10-21(11-9-20)19(22)12-15(2)3;3-1(4)2(5)6/h6-7,13,15H,5,8-12,14H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid?
1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid has a molecular weight of 424.49 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid is sourced from PubChem (CID 647407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).