1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol

C25H30N2O3+2 — CID 9324179

IUPAC1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
SMILESCOc1ccc2ccc(O)c(C[NH+]3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)c2c1
InChIInChI=1S/C25H28N2O3/c1-29-21-5-3-19-4-6-24(28)23(22(19)15-21)17-27-11-9-26(10-12-27)16-18-2-7-25-20(14-18)8-13-30-25/h2-7,14-15,28H,8-13,16-17H2,1H3/p+2
InChIKeyXGIVUACPTPGNAX-UHFFFAOYSA-P
MW406.53 g/mol
LogP0.97
Rot. Bonds5

About 1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol

1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol (PubChem CID 9324179) has the molecular formula C25H30N2O3+2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol.

Molecular Properties

Compound Name1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
PubChem CID9324179
Molecular FormulaC25H30N2O3+2
Molecular Weight406.53 g/mol
Exact Mass406.22
IUPAC Name1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
SMILESCOc1ccc2ccc(O)c(C[NH+]3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)c2c1
InChIInChI=1S/C25H28N2O3/c1-29-21-5-3-19-4-6-24(28)23(22(19)15-21)17-27-11-9-26(10-12-27)16-18-2-7-25-20(14-18)8-13-30-25/h2-7,14-15,28H,8-13,16-17H2,1H3/p+2
InChIKeyXGIVUACPTPGNAX-UHFFFAOYSA-P
XLogP0.97
TPSA47.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol
CID 8892910
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
CID 9330737
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129
1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxynaphthalen-2-ol
CID 7911135
2-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxyphenol
CID 104707410
azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 9320161
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol
CID 111488067
7-methoxy-1-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]naphthalen-2-ol
CID 27083420
phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate
CID 9126882
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9126593
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(3-methoxyphenyl)acetamide
CID 110787098

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol?
The IUPAC name of 1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol (CID 9324179) is 1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol.
What is the SMILES notation for 1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol?
The canonical SMILES for 1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol is COc1ccc2ccc(O)c(C[NH+]3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)c2c1.
What is the InChIKey of 1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol?
The InChIKey is XGIVUACPTPGNAX-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H28N2O3/c1-29-21-5-3-19-4-6-24(28)23(22(19)15-21)17-27-11-9-26(10-12-27)16-18-2-7-25-20(14-18)8-13-30-25/h2-7,14-15,28H,8-13,16-17H2,1H3/p+2.
What are the key properties of 1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol?
1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol has a molecular weight of 406.53 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol is sourced from PubChem (CID 9324179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).