1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone

C60H76N2O4 — CID 159180962

IUPAC1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.CC(O)c1ccc(OCc2ccccc2)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIInChI=1S/C30H39NO2.C30H37NO2/c2*1-22(2)31(23(3)4)19-18-28(26-14-10-7-11-15-26)29-20-27(24(5)32)16-17-30(29)33-21-25-12-8-6-9-13-25/h6-17,20,22-24,28,32H,18-19,21H2,1-5H3;6-17,20,22-23,28H,18-19,21H2,1-5H3/t24?,28-;28-/m11/s1
InChIKeyKMWPSVTVAXBXCN-MPPNBAAUSA-N
MW889.28 g/mol
LogP14.07
Rot. Bonds22

About 1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone

1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone (PubChem CID 159180962) has the molecular formula C60H76N2O4 and a molecular weight of 889.28 g/mol. Its IUPAC name is 1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone
PubChem CID159180962
Molecular FormulaC60H76N2O4
Molecular Weight889.28 g/mol
Exact Mass888.58
IUPAC Name1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.CC(O)c1ccc(OCc2ccccc2)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIInChI=1S/C30H39NO2.C30H37NO2/c2*1-22(2)31(23(3)4)19-18-28(26-14-10-7-11-15-26)29-20-27(24(5)32)16-17-30(29)33-21-25-12-8-6-9-13-25/h6-17,20,22-24,28,32H,18-19,21H2,1-5H3;6-17,20,22-23,28H,18-19,21H2,1-5H3/t24?,28-;28-/m11/s1
InChIKeyKMWPSVTVAXBXCN-MPPNBAAUSA-N
XLogP14.07
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.28
LogP ≤ 514.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone (CID 159180962) is 1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone is CC(=O)c1ccc(OCc2ccccc2)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.CC(O)c1ccc(OCc2ccccc2)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.
What is the InChIKey of 1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone?
The InChIKey is KMWPSVTVAXBXCN-MPPNBAAUSA-N. The full InChI is InChI=1S/C30H39NO2.C30H37NO2/c2*1-22(2)31(23(3)4)19-18-28(26-14-10-7-11-15-26)29-20-27(24(5)32)16-17-30(29)33-21-25-12-8-6-9-13-25/h6-17,20,22-24,28,32H,18-19,21H2,1-5H3;6-17,20,22-23,28H,18-19,21H2,1-5H3/t24?,28-;28-/m11/s1.
What are the key properties of 1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone?
1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone has a molecular weight of 889.28 g/mol, XLogP of 14.07, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone is sourced from PubChem (CID 159180962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).