2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one

C25H29N2O4+ — CID 7178463

IUPAC2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
SMILESCOc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4ccc(C)cc4)co3)CC2)cc1
InChIInChI=1S/C25H28N2O4/c1-19-3-5-20(6-4-19)17-31-25-18-30-23(15-24(25)28)16-26-11-13-27(14-12-26)21-7-9-22(29-2)10-8-21/h3-10,15,18H,11-14,16-17H2,1-2H3/p+1
InChIKeySOQYRHVWKBRYPP-UHFFFAOYSA-O
MW421.52 g/mol
LogP2.44
Rot. Bonds7

About 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one

2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one (PubChem CID 7178463) has the molecular formula C25H29N2O4+ and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
PubChem CID7178463
Molecular FormulaC25H29N2O4+
Molecular Weight421.52 g/mol
Exact Mass421.21
IUPAC Name2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
SMILESCOc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4ccc(C)cc4)co3)CC2)cc1
InChIInChI=1S/C25H28N2O4/c1-19-3-5-20(6-4-19)17-31-25-18-30-23(15-24(25)28)16-26-11-13-27(14-12-26)21-7-9-22(29-2)10-8-21/h3-10,15,18H,11-14,16-17H2,1-2H3/p+1
InChIKeySOQYRHVWKBRYPP-UHFFFAOYSA-O
XLogP2.44
TPSA56.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178461
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 7178224
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one
CID 7178437
5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16802996
methyl 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 8587059
5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one
CID 7178406
5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one
CID 10614293
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6944369
2-[(4-chlorophenyl)sulfanylmethyl]-5-[(4-methoxyphenyl)methoxy]pyran-4-one
CID 138542850
[5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate
CID 87670324
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-phenylpiperazin-1-ium
CID 7440782
3-[(4-methoxyphenyl)methoxy]-5-morpholin-4-ylbenzene-1,2-diamine
CID 139342854

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one (CID 7178463) is 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one is COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4ccc(C)cc4)co3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one?
The InChIKey is SOQYRHVWKBRYPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2O4/c1-19-3-5-20(6-4-19)17-31-25-18-30-23(15-24(25)28)16-26-11-13-27(14-12-26)21-7-9-22(29-2)10-8-21/h3-10,15,18H,11-14,16-17H2,1-2H3/p+1.
What are the key properties of 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one?
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one has a molecular weight of 421.52 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 7178463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).