(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol

C22H29NO3 — CID 69233656

IUPAC(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol
SMILESCOc1ccc(N[C@H](C(C)=CCOCc2ccccc2)[C@@H](C)CO)cc1
InChIInChI=1S/C22H29NO3/c1-17(13-14-26-16-19-7-5-4-6-8-19)22(18(2)15-24)23-20-9-11-21(25-3)12-10-20/h4-13,18,22-24H,14-16H2,1-3H3/t18-,22+/m0/s1
InChIKeyGVRQWGTUMGJIEH-PGRDOPGGSA-N
MW355.48 g/mol
LogP4.27
Rot. Bonds10

About (2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol

(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol (PubChem CID 69233656) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol.

Molecular Properties

Compound Name(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol
PubChem CID69233656
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol
SMILESCOc1ccc(N[C@H](C(C)=CCOCc2ccccc2)[C@@H](C)CO)cc1
InChIInChI=1S/C22H29NO3/c1-17(13-14-26-16-19-7-5-4-6-8-19)22(18(2)15-24)23-20-9-11-21(25-3)12-10-20/h4-13,18,22-24H,14-16H2,1-3H3/t18-,22+/m0/s1
InChIKeyGVRQWGTUMGJIEH-PGRDOPGGSA-N
XLogP4.27
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol
CID 145494424
(E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol
CID 71540760
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
CID 11451165
[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate
CID 66937908
(E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol
CID 10860702
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
(1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol
CID 102467318
2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol
CID 101336587
4-methoxy-N-[(E)-2-phenylmethoxyethylideneamino]benzamide
CID 135151082
7-hydroxy-N-[(3S,4S)-1-iodo-3,5-dimethyl-7-phenylmethoxyhepta-1,5-dien-4-yl]heptanamide
CID 123275431
3-bromobut-2-enoxymethylbenzene
CID 85427694

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol?
The IUPAC name of (2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol (CID 69233656) is (2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol.
What is the SMILES notation for (2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol?
The canonical SMILES for (2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol is COc1ccc(N[C@H](C(C)=CCOCc2ccccc2)[C@@H](C)CO)cc1.
What is the InChIKey of (2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol?
The InChIKey is GVRQWGTUMGJIEH-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H29NO3/c1-17(13-14-26-16-19-7-5-4-6-8-19)22(18(2)15-24)23-20-9-11-21(25-3)12-10-20/h4-13,18,22-24H,14-16H2,1-3H3/t18-,22+/m0/s1.
What are the key properties of (2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol?
(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol has a molecular weight of 355.48 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol is sourced from PubChem (CID 69233656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).