(1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine

C36H42N2O2 — CID 24824551

IUPAC(1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine
SMILESC[C@@H]([C@H]1CO[C@@H]([C@H](C)N(Cc2ccccc2)Cc2ccccc2)CO1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H42N2O2/c1-29(37(23-31-15-7-3-8-16-31)24-32-17-9-4-10-18-32)35-27-40-36(28-39-35)30(2)38(25-33-19-11-5-12-20-33)26-34-21-13-6-14-22-34/h3-22,29-30,35-36H,23-28H2,1-2H3/t29-,30-,35+,36+/m0/s1
InChIKeyAETGQJMAXPESJE-GXVUJLAVSA-N
MW534.74 g/mol
LogP6.95
Rot. Bonds12

About (1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine

(1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine (PubChem CID 24824551) has the molecular formula C36H42N2O2 and a molecular weight of 534.74 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine
PubChem CID24824551
Molecular FormulaC36H42N2O2
Molecular Weight534.74 g/mol
Exact Mass534.32
IUPAC Name(1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine
SMILESC[C@@H]([C@H]1CO[C@@H]([C@H](C)N(Cc2ccccc2)Cc2ccccc2)CO1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H42N2O2/c1-29(37(23-31-15-7-3-8-16-31)24-32-17-9-4-10-18-32)35-27-40-36(28-39-35)30(2)38(25-33-19-11-5-12-20-33)26-34-21-13-6-14-22-34/h3-22,29-30,35-36H,23-28H2,1-2H3/t29-,30-,35+,36+/m0/s1
InChIKeyAETGQJMAXPESJE-GXVUJLAVSA-N
XLogP6.95
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine?
The IUPAC name of (1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine (CID 24824551) is (1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine.
What is the SMILES notation for (1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine?
The canonical SMILES for (1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine is C[C@@H]([C@H]1CO[C@@H]([C@H](C)N(Cc2ccccc2)Cc2ccccc2)CO1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine?
The InChIKey is AETGQJMAXPESJE-GXVUJLAVSA-N. The full InChI is InChI=1S/C36H42N2O2/c1-29(37(23-31-15-7-3-8-16-31)24-32-17-9-4-10-18-32)35-27-40-36(28-39-35)30(2)38(25-33-19-11-5-12-20-33)26-34-21-13-6-14-22-34/h3-22,29-30,35-36H,23-28H2,1-2H3/t29-,30-,35+,36+/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine?
(1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine has a molecular weight of 534.74 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)ethyl]-1,4-dioxan-2-yl]ethanamine is sourced from PubChem (CID 24824551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).