methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate

C21H23NO4 — CID 70545400

IUPACmethyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NC[C@@H](O)c2occ3ccccc23)cc1
InChIInChI=1S/C21H23NO4/c1-14(11-15-7-9-16(10-8-15)21(24)25-2)22-12-19(23)20-18-6-4-3-5-17(18)13-26-20/h3-10,13-14,19,22-23H,11-12H2,1-2H3/t14?,19-/m1/s1
InChIKeyJQKMWKCBCSWVSD-JANGERMGSA-N
MW353.42 g/mol
LogP3.47
Rot. Bonds7

About methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate

methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate (PubChem CID 70545400) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate
PubChem CID70545400
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NC[C@@H](O)c2occ3ccccc23)cc1
InChIInChI=1S/C21H23NO4/c1-14(11-15-7-9-16(10-8-15)21(24)25-2)22-12-19(23)20-18-6-4-3-5-17(18)13-26-20/h3-10,13-14,19,22-23H,11-12H2,1-2H3/t14?,19-/m1/s1
InChIKeyJQKMWKCBCSWVSD-JANGERMGSA-N
XLogP3.47
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate with MolForge

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Related Compounds

1-(2-benzofuran-1-yl)-2-[1-[4-(methylaminomethyl)phenyl]propan-2-ylamino]ethanol
CID 70507594
1-(2-benzofuran-1-yl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70467633
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
methyl 4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 12816504
methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate
CID 70481004
methyl 4-[(2R)-2-[[(2R)-2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride
CID 22821087
methyl 4-[2-[[2-hydroxy-2-(4-methyl-1,3-oxazol-5-yl)ethyl]amino]propyl]benzoate
CID 14076230
methyl 4-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]benzoate
CID 44522671
methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate
CID 44522721
methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 20531267
methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 14076224
methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate
CID 67666844

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate?
The IUPAC name of methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate (CID 70545400) is methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate?
The canonical SMILES for methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate is COC(=O)c1ccc(CC(C)NC[C@@H](O)c2occ3ccccc23)cc1.
What is the InChIKey of methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate?
The InChIKey is JQKMWKCBCSWVSD-JANGERMGSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(11-15-7-9-16(10-8-15)21(24)25-2)22-12-19(23)20-18-6-4-3-5-17(18)13-26-20/h3-10,13-14,19,22-23H,11-12H2,1-2H3/t14?,19-/m1/s1.
What are the key properties of methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate?
methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate has a molecular weight of 353.42 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate is sourced from PubChem (CID 70545400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).