Propafenone, (S)-

C21H27NO3 — CID 184820

IUPAC1-[2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
SMILESCCCNC[C@@H](COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O
InChIInChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m0/s1
InChIKeyJWHAUXFOSRPERK-SFHVURJKSA-N
MW341.40 g/mol
LogP3.30
Rot. Bonds11

About Propafenone, (S)-

Propafenone, (S)- (PubChem CID 184820) has the molecular formula C21H27NO3 and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-[2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound NamePropafenone, (S)-
PubChem CID184820
Molecular FormulaC21H27NO3
Molecular Weight341.40 g/mol
Exact Mass341.20
IUPAC Name1-[2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
SMILESCCCNC[C@@H](COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O
InChIInChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m0/s1
InChIKeyJWHAUXFOSRPERK-SFHVURJKSA-N
XLogP3.30
TPSA58.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity368

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propafenone
CID 4932
Levobunolol
CID 39468
Propafenone Hydrochloride
CID 36708
(+-)-Bunolol
CID 3914
Levobunolol Hydrochloride
CID 5284409
Etafenone
CID 3275
Tolamolol
CID 37910
Berlafenone
CID 65691
Propafenone, (R)-
CID 184819
Butofilolol
CID 68838
Diprafenone
CID 71249
Polysulfide rubber
CID 2856734

Frequently Asked Questions

What is the IUPAC name of Propafenone, (S)-?
The IUPAC name of Propafenone, (S)- (CID 184820) is 1-[2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for Propafenone, (S)-?
The canonical SMILES for Propafenone, (S)- is CCCNC[C@@H](COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O.
What is the InChIKey of Propafenone, (S)-?
The InChIKey is JWHAUXFOSRPERK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m0/s1.
What are the key properties of Propafenone, (S)-?
Propafenone, (S)- has a molecular weight of 341.40 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Propafenone, (S)- is sourced from PubChem (CID 184820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).