[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid

C26H28N2O6 — CID 2878249

IUPAC[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
SMILESCCOc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H26N2O2.C2H2O4/c1-2-28-21-12-10-19(11-13-21)18-25-14-16-26(17-15-25)24(27)23-9-5-7-20-6-3-4-8-22(20)23;3-1(4)2(5)6/h3-13H,2,14-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyPSZZOQVIAJFPHH-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.35
Rot. Bonds5

About [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid (PubChem CID 2878249) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
PubChem CID2878249
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
SMILESCCOc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H26N2O2.C2H2O4/c1-2-28-21-12-10-19(11-13-21)18-25-14-16-26(17-15-25)24(27)23-9-5-7-20-6-3-4-8-22(20)23;3-1(4)2(5)6/h3-13H,2,14-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyPSZZOQVIAJFPHH-UHFFFAOYSA-N
XLogP3.35
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.35
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

2-(2'-(Dimethylamino)ethyl)-1,2-dihydro-7-ethoxydibenz(de,h)isoquinoline-1,3-dione
CID 10522660
15-[2-(Dimethylamino)ethyl]-10-ethoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10090039
3-[2-({[(1R)-1-(1-Naphthyl)ethyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 46201043
2-(4-methoxybenzyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2939282
Gsk-835726
CID 76956202
6-[3-[[(4-Naphthalen-2-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 70682060
Udhzliwnsduwdk-uhfffaoysa-
CID 11793938
4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid
CID 10503860
2-(2-((4-Benzoylpiperazin-1-yl)methyl)-4-(trifluoromethyl)phenoxy)acetic acid
CID 11539052
3-[4-[4-[4-[3-(3,3-Dimethylpiperidin-1-yl)propoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid
CID 16202149
3-[2-{[(1-Naphthylmethyl)amino]carbonyl}-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017216
3-[2-({[(1S)-1-(1-Naphthyl)ethyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 46230201

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid (CID 2878249) is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid.
What is the SMILES notation for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The canonical SMILES for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid is CCOc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The InChIKey is PSZZOQVIAJFPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2.C2H2O4/c1-2-28-21-12-10-19(11-13-21)18-25-14-16-26(17-15-25)24(27)23-9-5-7-20-6-3-4-8-22(20)23;3-1(4)2(5)6/h3-13H,2,14-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid has a molecular weight of 464.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid is sourced from PubChem (CID 2878249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).