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

C22H28N2O3+2 — CID 9127129

IUPACmethyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[NH+]2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c1
InChIInChI=1S/C22H26N2O3/c1-26-22(25)20-4-2-3-17(14-20)15-23-8-10-24(11-9-23)16-18-5-6-21-19(13-18)7-12-27-21/h2-6,13-14H,7-12,15-16H2,1H3/p+2
InChIKeyVCPNMQHGGFEQER-UHFFFAOYSA-P
MW368.48 g/mol
LogP-0.11
Rot. Bonds5

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

methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate (PubChem CID 9127129) has the molecular formula C22H28N2O3+2 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
PubChem CID9127129
Molecular FormulaC22H28N2O3+2
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namemethyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[NH+]2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c1
InChIInChI=1S/C22H26N2O3/c1-26-22(25)20-4-2-3-17(14-20)15-23-8-10-24(11-9-23)16-18-5-6-21-19(13-18)7-12-27-21/h2-6,13-14H,7-12,15-16H2,1H3/p+2
InChIKeyVCPNMQHGGFEQER-UHFFFAOYSA-P
XLogP-0.11
TPSA44.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 4131960
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126768
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9126593
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9126689
3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid
CID 116927154
methyl 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
CID 110693467
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9126744
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9127155
(2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide
CID 9127245
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9127256
methyl 4-[2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]ethyl]benzoate
CID 51075520

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate (CID 9127129) is methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate is COC(=O)c1cccc(C[NH+]2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c1.
What is the InChIKey of methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate?
The InChIKey is VCPNMQHGGFEQER-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H26N2O3/c1-26-22(25)20-4-2-3-17(14-20)15-23-8-10-24(11-9-23)16-18-5-6-21-19(13-18)7-12-27-21/h2-6,13-14H,7-12,15-16H2,1H3/p+2.
What are the key properties of methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate?
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate has a molecular weight of 368.48 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate is sourced from PubChem (CID 9127129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).