1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one

C20H21NO4 — CID 110177515

IUPAC1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one
SMILESO=C(CCNCC(O)COc1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C20H21NO4/c22-16(14-24-17-7-2-1-3-8-17)13-21-11-10-18(23)20-12-15-6-4-5-9-19(15)25-20/h1-9,12,16,21-22H,10-11,13-14H2
InChIKeyGLDQFVDMDPEONU-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.04
Rot. Bonds9

About 1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one

1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one (PubChem CID 110177515) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one
PubChem CID110177515
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one
SMILESO=C(CCNCC(O)COc1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C20H21NO4/c22-16(14-24-17-7-2-1-3-8-17)13-21-11-10-18(23)20-12-15-6-4-5-9-19(15)25-20/h1-9,12,16,21-22H,10-11,13-14H2
InChIKeyGLDQFVDMDPEONU-UHFFFAOYSA-N
XLogP3.04
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol
CID 18683397
1-(1-benzofuran-2-yl)-3-(methylamino)propan-1-one
CID 114736388
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
CID 3304910
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
CID 21291609
(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol
CID 57095627
1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol
CID 3030927

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one?
The IUPAC name of 1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one (CID 110177515) is 1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one?
The canonical SMILES for 1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one is O=C(CCNCC(O)COc1ccccc1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one?
The InChIKey is GLDQFVDMDPEONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-16(14-24-17-7-2-1-3-8-17)13-21-11-10-18(23)20-12-15-6-4-5-9-19(15)25-20/h1-9,12,16,21-22H,10-11,13-14H2.
What are the key properties of 1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one?
1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one has a molecular weight of 339.39 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one is sourced from PubChem (CID 110177515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).