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

C20H25NO4 — CID 67832749

IUPAC1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCCNCCC(O)Oc2ccccc2)cc1
InChIInChI=1S/C20H25NO4/c1-16(22)15-17-7-9-18(10-8-17)24-14-13-21-12-11-20(23)25-19-5-3-2-4-6-19/h2-10,20-21,23H,11-15H2,1H3
InChIKeyFIRQZFKWXGFGSR-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.57
Rot. Bonds11

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

1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one (PubChem CID 67832749) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one
PubChem CID67832749
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCCNCCC(O)Oc2ccccc2)cc1
InChIInChI=1S/C20H25NO4/c1-16(22)15-17-7-9-18(10-8-17)24-14-13-21-12-11-20(23)25-19-5-3-2-4-6-19/h2-10,20-21,23H,11-15H2,1H3
InChIKeyFIRQZFKWXGFGSR-UHFFFAOYSA-N
XLogP2.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(2-oxopropyl)phenoxy]ethyl]acetamide
CID 70467709
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide
CID 70468040
2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride
CID 71297113
1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one
CID 23169489
3-chloro-N-(2-phenoxyethyl)butan-1-amine
CID 65024522
2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid
CID 18997241
4-hydroxy-N-(2-phenoxyethyl)pentanamide
CID 79191898
2-[(4-methoxyphenyl)methoxy]-N-(2-phenoxyethyl)ethanamine
CID 166769212
2-(2-phenoxyethylamino)acetic acid
CID 13236095
N-[2-(4-methylphenoxy)ethyl]-2-phenoxyethanamine;hydrochloride
CID 18793114
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
1-[4-[2-(ethylamino)ethoxy]phenyl]butan-2-one
CID 167241747

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one?
The IUPAC name of 1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one (CID 67832749) is 1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one is CC(=O)Cc1ccc(OCCNCCC(O)Oc2ccccc2)cc1.
What is the InChIKey of 1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one?
The InChIKey is FIRQZFKWXGFGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-16(22)15-17-7-9-18(10-8-17)24-14-13-21-12-11-20(23)25-19-5-3-2-4-6-19/h2-10,20-21,23H,11-15H2,1H3.
What are the key properties of 1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one?
1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one has a molecular weight of 343.42 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one is sourced from PubChem (CID 67832749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).