1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone

C26H29NO3 — CID 73348149

IUPAC1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@H](O)CNCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H29NO3/c1-20(28)21-12-14-25(15-13-21)30-19-24(29)18-27-17-16-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,26-27,29H,16-19H2,1H3/t24-/m1/s1
InChIKeyVPBXCBOBPMBDNR-XMMPIXPASA-N
MW403.52 g/mol
LogP4.44
Rot. Bonds11

About 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone

1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 73348149) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone
PubChem CID73348149
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@H](O)CNCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H29NO3/c1-20(28)21-12-14-25(15-13-21)30-19-24(29)18-27-17-16-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,26-27,29H,16-19H2,1H3/t24-/m1/s1
InChIKeyVPBXCBOBPMBDNR-XMMPIXPASA-N
XLogP4.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone (CID 73348149) is 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1ccc(OC[C@H](O)CNCCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is VPBXCBOBPMBDNR-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29NO3/c1-20(28)21-12-14-25(15-13-21)30-19-24(29)18-27-17-16-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,26-27,29H,16-19H2,1H3/t24-/m1/s1.
What are the key properties of 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 403.52 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-3-(3,3-diphenylpropylamino)-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 73348149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).