methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate

C23H27NO4 — CID 70471814

IUPACmethyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(CC(C)NCC(O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C23H27NO4/c1-16(13-18-9-7-17(8-10-18)11-12-23(26)27-2)24-15-20(25)22-14-19-5-3-4-6-21(19)28-22/h3-10,14,16,20,24-25H,11-13,15H2,1-2H3
InChIKeyHXOAEXIVHOHFFF-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.79
Rot. Bonds9

About methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate

methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate (PubChem CID 70471814) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate
PubChem CID70471814
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namemethyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(CC(C)NCC(O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C23H27NO4/c1-16(13-18-9-7-17(8-10-18)11-12-23(26)27-2)24-15-20(25)22-14-19-5-3-4-6-21(19)28-22/h3-10,14,16,20,24-25H,11-13,15H2,1-2H3
InChIKeyHXOAEXIVHOHFFF-UHFFFAOYSA-N
XLogP3.79
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate with MolForge

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Related Compounds

methyl 4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 12816504
methyl 4-[(2R)-2-[[(2R)-2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride
CID 22821087
methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 20531267
1-(1-benzofuran-2-yl)-3-(4-methoxyphenyl)propan-1-ol
CID 65447175
N-[(2R)-1-(1-benzofuran-2-yl)propan-2-yl]-3-(4-methoxyphenyl)propanamide
CID 124759090
1-(1-benzofuran-2-yl)-2-(4-bromophenyl)ethanol
CID 63017494
1-(1-benzofuran-2-yl)-2-(4-iodophenyl)ethanol
CID 65477865
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 154281922
methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 70545400
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate
CID 64614353

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate (CID 70471814) is methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate is COC(=O)CCc1ccc(CC(C)NCC(O)c2cc3ccccc3o2)cc1.
What is the InChIKey of methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate?
The InChIKey is HXOAEXIVHOHFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16(13-18-9-7-17(8-10-18)11-12-23(26)27-2)24-15-20(25)22-14-19-5-3-4-6-21(19)28-22/h3-10,14,16,20,24-25H,11-13,15H2,1-2H3.
What are the key properties of methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate?
methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate has a molecular weight of 381.47 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate is sourced from PubChem (CID 70471814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).