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

C22H26N2O3 — CID 9126421

IUPACmethyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1
InChIInChI=1S/C22H26N2O3/c1-26-22(25)19-5-2-17(3-6-19)15-23-9-11-24(12-10-23)16-18-4-7-21-20(14-18)8-13-27-21/h2-7,14H,8-13,15-16H2,1H3
InChIKeyDSBNLHBITSLPOF-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.73
Rot. Bonds5

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

methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate (PubChem CID 9126421) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
PubChem CID9126421
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1
InChIInChI=1S/C22H26N2O3/c1-26-22(25)19-5-2-17(3-6-19)15-23-9-11-24(12-10-23)16-18-4-7-21-20(14-18)8-13-27-21/h2-7,14H,8-13,15-16H2,1H3
InChIKeyDSBNLHBITSLPOF-UHFFFAOYSA-N
XLogP2.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 126463179
methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 46655845
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55663526
methyl 4-[2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]ethyl]benzoate
CID 51075520
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N-propylacetamide
CID 9127399
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302
N-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-diethoxybenzamide
CID 31608138
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9126664
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8500150
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9126852
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 9127489

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate (CID 9126421) is methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is DSBNLHBITSLPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-26-22(25)19-5-2-17(3-6-19)15-23-9-11-24(12-10-23)16-18-4-7-21-20(14-18)8-13-27-21/h2-7,14H,8-13,15-16H2,1H3.
What are the key properties of methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate?
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 366.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 9126421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).