7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

C28H42N2O4 — CID 12990897

IUPAC7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESC[C@H](c1ccccc1)N1CCOCCOCCN([C@H](C)c2ccccc2)CCOCCOCC1
InChIInChI=1S/C28H42N2O4/c1-25(27-9-5-3-6-10-27)29-13-17-31-21-23-33-19-15-30(16-20-34-24-22-32-18-14-29)26(2)28-11-7-4-8-12-28/h3-12,25-26H,13-24H2,1-2H3/t25-,26-/m1/s1
InChIKeySROTTXWANKCWEB-CLJLJLNGSA-N
MW470.65 g/mol
LogP4.19
Rot. Bonds4

About 7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (PubChem CID 12990897) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is 7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.

Molecular Properties

Compound Name7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
PubChem CID12990897
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESC[C@H](c1ccccc1)N1CCOCCOCCN([C@H](C)c2ccccc2)CCOCCOCC1
InChIInChI=1S/C28H42N2O4/c1-25(27-9-5-3-6-10-27)29-13-17-31-21-23-33-19-15-30(16-20-34-24-22-32-18-14-29)26(2)28-11-7-4-8-12-28/h3-12,25-26H,13-24H2,1-2H3/t25-,26-/m1/s1
InChIKeySROTTXWANKCWEB-CLJLJLNGSA-N
XLogP4.19
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-phenylethyl)morpholine;hydrochloride
CID 3057369
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
4-(1-morpholin-4-ylethyl)aniline
CID 50987527
1-[(1R)-1-phenylethyl]-4-propan-2-ylpiperazine
CID 134380011
1-[(1S)-1-phenylethyl]piperazine;dihydrochloride
CID 57383523
3-[1-(1,4-oxazepan-4-yl)ethyl]aniline
CID 62987222
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
1-(1-phenylethyl)piperidin-4-amine
CID 12641844
4-(1-phenylbut-2-ynyl)morpholine
CID 3787055
4-[(1S)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]morpholine
CID 126430266
4-[(1R)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]morpholine
CID 125442567
(1R,2R)-1-benzhydryloxy-2-morpholin-4-ylpropan-1-ol
CID 101454375

Frequently Asked Questions

What is the IUPAC name of 7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The IUPAC name of 7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (CID 12990897) is 7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.
What is the SMILES notation for 7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The canonical SMILES for 7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is C[C@H](c1ccccc1)N1CCOCCOCCN([C@H](C)c2ccccc2)CCOCCOCC1.
What is the InChIKey of 7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The InChIKey is SROTTXWANKCWEB-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-25(27-9-5-3-6-10-27)29-13-17-31-21-23-33-19-15-30(16-20-34-24-22-32-18-14-29)26(2)28-11-7-4-8-12-28/h3-12,25-26H,13-24H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of 7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane has a molecular weight of 470.65 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is sourced from PubChem (CID 12990897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).