(E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol

C26H29NO — CID 178185617

IUPAC(E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol
SMILESC[C@@H](N(Cc1ccccc1)c1ccccc1)[C@@](C)(O)C/C=C/c1ccccc1
InChIInChI=1S/C26H29NO/c1-22(26(2,28)20-12-17-23-13-6-3-7-14-23)27(25-18-10-5-11-19-25)21-24-15-8-4-9-16-24/h3-19,22,28H,20-21H2,1-2H3/b17-12+/t22-,26+/m1/s1
InChIKeyDAENFBYGMZRELZ-LEVDQNECSA-N
MW371.52 g/mol
LogP5.94
Rot. Bonds8

About (E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol

(E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol (PubChem CID 178185617) has the molecular formula C26H29NO and a molecular weight of 371.52 g/mol. Its IUPAC name is (E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol.

Molecular Properties

Compound Name(E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol
PubChem CID178185617
Molecular FormulaC26H29NO
Molecular Weight371.52 g/mol
Exact Mass371.22
IUPAC Name(E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol
SMILESC[C@@H](N(Cc1ccccc1)c1ccccc1)[C@@](C)(O)C/C=C/c1ccccc1
InChIInChI=1S/C26H29NO/c1-22(26(2,28)20-12-17-23-13-6-3-7-14-23)27(25-18-10-5-11-19-25)21-24-15-8-4-9-16-24/h3-19,22,28H,20-21H2,1-2H3/b17-12+/t22-,26+/m1/s1
InChIKeyDAENFBYGMZRELZ-LEVDQNECSA-N
XLogP5.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol?
The IUPAC name of (E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol (CID 178185617) is (E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol.
What is the SMILES notation for (E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol?
The canonical SMILES for (E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol is C[C@@H](N(Cc1ccccc1)c1ccccc1)[C@@](C)(O)C/C=C/c1ccccc1.
What is the InChIKey of (E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol?
The InChIKey is DAENFBYGMZRELZ-LEVDQNECSA-N. The full InChI is InChI=1S/C26H29NO/c1-22(26(2,28)20-12-17-23-13-6-3-7-14-23)27(25-18-10-5-11-19-25)21-24-15-8-4-9-16-24/h3-19,22,28H,20-21H2,1-2H3/b17-12+/t22-,26+/m1/s1.
What are the key properties of (E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol?
(E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol has a molecular weight of 371.52 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-2-(N-benzylanilino)-3-methyl-6-phenylhex-5-en-3-ol is sourced from PubChem (CID 178185617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).