(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide

C18H26INO2 — CID 89060365

IUPAC(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide
SMILESC=CC[C@@H](CCCI)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H26INO2/c1-4-9-16(12-8-13-19)18(22)20(3)14(2)17(21)15-10-6-5-7-11-15/h4-7,10-11,14,16-17,21H,1,8-9,12-13H2,2-3H3/t14-,16-,17+/m0/s1
InChIKeyRMAPANQYAZKJPZ-BHYGNILZSA-N
MW415.32 g/mol
LogP3.97
Rot. Bonds9

About (2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide

(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide (PubChem CID 89060365) has the molecular formula C18H26INO2 and a molecular weight of 415.32 g/mol. Its IUPAC name is (2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide
PubChem CID89060365
Molecular FormulaC18H26INO2
Molecular Weight415.32 g/mol
Exact Mass415.10
IUPAC Name(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide
SMILESC=CC[C@@H](CCCI)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H26INO2/c1-4-9-16(12-8-13-19)18(22)20(3)14(2)17(21)15-10-6-5-7-11-15/h4-7,10-11,14,16-17,21H,1,8-9,12-13H2,2-3H3/t14-,16-,17+/m0/s1
InChIKeyRMAPANQYAZKJPZ-BHYGNILZSA-N
XLogP3.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide?
The IUPAC name of (2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide (CID 89060365) is (2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide.
What is the SMILES notation for (2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide?
The canonical SMILES for (2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide is C=CC[C@@H](CCCI)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of (2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide?
The InChIKey is RMAPANQYAZKJPZ-BHYGNILZSA-N. The full InChI is InChI=1S/C18H26INO2/c1-4-9-16(12-8-13-19)18(22)20(3)14(2)17(21)15-10-6-5-7-11-15/h4-7,10-11,14,16-17,21H,1,8-9,12-13H2,2-3H3/t14-,16-,17+/m0/s1.
What are the key properties of (2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide?
(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide has a molecular weight of 415.32 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide is sourced from PubChem (CID 89060365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).