methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate

C22H23N3O6 — CID 46655845

IUPACmethyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O6/c1-30-22(27)18-11-17(12-19(13-18)25(28)29)21(26)24-7-5-23(6-8-24)14-15-2-3-20-16(10-15)4-9-31-20/h2-3,10-13H,4-9,14H2,1H3
InChIKeyWJLPZOUYGWQWPL-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.27
Rot. Bonds5

About methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate

methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate (PubChem CID 46655845) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate
PubChem CID46655845
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namemethyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O6/c1-30-22(27)18-11-17(12-19(13-18)25(28)29)21(26)24-7-5-23(6-8-24)14-15-2-3-20-16(10-15)4-9-31-20/h2-3,10-13H,4-9,14H2,1H3
InChIKeyWJLPZOUYGWQWPL-UHFFFAOYSA-N
XLogP2.27
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate
CID 55473773
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
(5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 39641838
(2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 55827007
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone
CID 55996214
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 31608304
[4-(difluoromethylsulfanyl)phenyl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 30946750
methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate
CID 86853723
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 8968308
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
CID 56814548

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate (CID 46655845) is methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate?
The InChIKey is WJLPZOUYGWQWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-30-22(27)18-11-17(12-19(13-18)25(28)29)21(26)24-7-5-23(6-8-24)14-15-2-3-20-16(10-15)4-9-31-20/h2-3,10-13H,4-9,14H2,1H3.
What are the key properties of methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate?
methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate has a molecular weight of 425.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate is sourced from PubChem (CID 46655845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).