1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one

C22H29NO4 — CID 23169489

IUPAC1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one
SMILESCCCC(=O)Cc1ccc(OCCNCC(O)COc2ccccc2)cc1
InChIInChI=1S/C22H29NO4/c1-2-6-19(24)15-18-9-11-22(12-10-18)26-14-13-23-16-20(25)17-27-21-7-4-3-5-8-21/h3-5,7-12,20,23,25H,2,6,13-17H2,1H3
InChIKeyAAWHWDIATRBIQY-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.01
Rot. Bonds13

About 1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one

1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one (PubChem CID 23169489) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one.

Molecular Properties

Compound Name1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one
PubChem CID23169489
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one
SMILESCCCC(=O)Cc1ccc(OCCNCC(O)COc2ccccc2)cc1
InChIInChI=1S/C22H29NO4/c1-2-6-19(24)15-18-9-11-22(12-10-18)26-14-13-23-16-20(25)17-27-21-7-4-3-5-8-21/h3-5,7-12,20,23,25H,2,6,13-17H2,1H3
InChIKeyAAWHWDIATRBIQY-UHFFFAOYSA-N
XLogP3.01
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.01
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 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
N-ethyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 15174918
2-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]-N-methylacetamide
CID 15174968
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
(2S)-1-(4-ethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39356436
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
2-[2-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 70440804
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
3-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl 2-phenoxyacetate
CID 67677147

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one?
The IUPAC name of 1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one (CID 23169489) is 1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one.
What is the SMILES notation for 1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one?
The canonical SMILES for 1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one is CCCC(=O)Cc1ccc(OCCNCC(O)COc2ccccc2)cc1.
What is the InChIKey of 1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one?
The InChIKey is AAWHWDIATRBIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-2-6-19(24)15-18-9-11-22(12-10-18)26-14-13-23-16-20(25)17-27-21-7-4-3-5-8-21/h3-5,7-12,20,23,25H,2,6,13-17H2,1H3.
What are the key properties of 1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one?
1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one has a molecular weight of 371.48 g/mol, XLogP of 3.01, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one is sourced from PubChem (CID 23169489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).