(2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol

C26H29NO — CID 178185680

IUPAC(2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H29NO/c1-3-19-26(2,28)25(20-22-13-7-4-8-14-22)27(24-17-11-6-12-18-24)21-23-15-9-5-10-16-23/h3-18,25,28H,1,19-21H2,2H3/t25-,26+/m1/s1
InChIKeyRCHJGAUUUOJPOR-FTJBHMTQSA-N
MW371.52 g/mol
LogP5.63
Rot. Bonds9

About (2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol

(2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol (PubChem CID 178185680) has the molecular formula C26H29NO and a molecular weight of 371.52 g/mol. Its IUPAC name is (2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol
PubChem CID178185680
Molecular FormulaC26H29NO
Molecular Weight371.52 g/mol
Exact Mass371.22
IUPAC Name(2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H29NO/c1-3-19-26(2,28)25(20-22-13-7-4-8-14-22)27(24-17-11-6-12-18-24)21-23-15-9-5-10-16-23/h3-18,25,28H,1,19-21H2,2H3/t25-,26+/m1/s1
InChIKeyRCHJGAUUUOJPOR-FTJBHMTQSA-N
XLogP5.63
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol?
The IUPAC name of (2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol (CID 178185680) is (2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol.
What is the SMILES notation for (2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol?
The canonical SMILES for (2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol is C=CC[C@](C)(O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol?
The InChIKey is RCHJGAUUUOJPOR-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H29NO/c1-3-19-26(2,28)25(20-22-13-7-4-8-14-22)27(24-17-11-6-12-18-24)21-23-15-9-5-10-16-23/h3-18,25,28H,1,19-21H2,2H3/t25-,26+/m1/s1.
What are the key properties of (2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol?
(2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol has a molecular weight of 371.52 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(N-benzylanilino)-3-methyl-1-phenylhex-5-en-3-ol is sourced from PubChem (CID 178185680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).