(2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine

C21H25NO3 — CID 10860732

IUPAC(2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine
SMILESCC1(C)OC[C@@H]([C@H](/C=N/Cc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C21H25NO3/c1-21(2)24-16-20(25-21)19(23-15-18-11-7-4-8-12-18)14-22-13-17-9-5-3-6-10-17/h3-12,14,19-20H,13,15-16H2,1-2H3/b22-14+/t19-,20-/m0/s1
InChIKeyMVEVEEBNMBLBJG-OZGLUBAOSA-N
MW339.44 g/mol
LogP3.99
Rot. Bonds7

About (2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine

(2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine (PubChem CID 10860732) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine
PubChem CID10860732
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine
SMILESCC1(C)OC[C@@H]([C@H](/C=N/Cc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C21H25NO3/c1-21(2)24-16-20(25-21)19(23-15-18-11-7-4-8-12-18)14-22-13-17-9-5-3-6-10-17/h3-12,14,19-20H,13,15-16H2,1-2H3/b22-14+/t19-,20-/m0/s1
InChIKeyMVEVEEBNMBLBJG-OZGLUBAOSA-N
XLogP3.99
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine?
The IUPAC name of (2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine (CID 10860732) is (2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine.
What is the SMILES notation for (2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine?
The canonical SMILES for (2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine is CC1(C)OC[C@@H]([C@H](/C=N/Cc2ccccc2)OCc2ccccc2)O1.
What is the InChIKey of (2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine?
The InChIKey is MVEVEEBNMBLBJG-OZGLUBAOSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2)24-16-20(25-21)19(23-15-18-11-7-4-8-12-18)14-22-13-17-9-5-3-6-10-17/h3-12,14,19-20H,13,15-16H2,1-2H3/b22-14+/t19-,20-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine?
(2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine has a molecular weight of 339.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanimine is sourced from PubChem (CID 10860732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).