trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane

C22H30N2O4 — CID 10905147

IUPACtrans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane
SMILESCOc1ccc([C@H]2NCCOCCOCCN[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H30N2O4/c1-25-19-7-3-17(4-8-19)21-22(18-5-9-20(26-2)10-6-18)24-12-14-28-16-15-27-13-11-23-21/h3-10,21-24H,11-16H2,1-2H3/t21-,22-/m1/s1
InChIKeyWNLLWEDOUGJKKV-FGZHOGPDSA-N
MW386.49 g/mol
LogP2.71
Rot. Bonds4

About trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane

trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane (PubChem CID 10905147) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane.

Molecular Properties

Compound Nametrans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane
PubChem CID10905147
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nametrans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane
SMILESCOc1ccc([C@H]2NCCOCCOCCN[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H30N2O4/c1-25-19-7-3-17(4-8-19)21-22(18-5-9-20(26-2)10-6-18)24-12-14-28-16-15-27-13-11-23-21/h3-10,21-24H,11-16H2,1-2H3/t21-,22-/m1/s1
InChIKeyWNLLWEDOUGJKKV-FGZHOGPDSA-N
XLogP2.71
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 115038605
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CID 10452748
(2S)-2-(4-methoxyphenyl)azetidine
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N-[(4-methoxyphenyl)methyl]-2-morpholin-3-ylethanamine
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CID 162408429

Frequently Asked Questions

What is the IUPAC name of trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane?
The IUPAC name of trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane (CID 10905147) is trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane.
What is the SMILES notation for trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane?
The canonical SMILES for trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane is COc1ccc([C@H]2NCCOCCOCCN[C@@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane?
The InChIKey is WNLLWEDOUGJKKV-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-25-19-7-3-17(4-8-19)21-22(18-5-9-20(26-2)10-6-18)24-12-14-28-16-15-27-13-11-23-21/h3-10,21-24H,11-16H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane?
trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane has a molecular weight of 386.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane is sourced from PubChem (CID 10905147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).