10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane

C23H27NO3 — CID 101025185

IUPAC10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane
SMILESc1ccc2c(CN3CCOCCOCCOCC3)c3ccccc3cc2c1
InChIInChI=1S/C23H27NO3/c1-3-7-21-19(5-1)17-20-6-2-4-8-22(20)23(21)18-24-9-11-25-13-15-27-16-14-26-12-10-24/h1-8,17H,9-16,18H2
InChIKeyLNCHSGJLOYXFIQ-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.86
Rot. Bonds2

About 10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane

10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane (PubChem CID 101025185) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane.

Molecular Properties

Compound Name10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane
PubChem CID101025185
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane
SMILESc1ccc2c(CN3CCOCCOCCOCC3)c3ccccc3cc2c1
InChIInChI=1S/C23H27NO3/c1-3-7-21-19(5-1)17-20-6-2-4-8-22(20)23(21)18-24-9-11-25-13-15-27-16-14-26-12-10-24/h1-8,17H,9-16,18H2
InChIKeyLNCHSGJLOYXFIQ-UHFFFAOYSA-N
XLogP3.86
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(anthracen-9-ylmethyl)-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
CID 10153763
9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane
CID 159361374
[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 26026735
4-[3-[12-(3-morpholin-4-ylpropyl)tetracen-5-yl]propyl]morpholine
CID 170870035
3-(morpholin-4-ylmethyl)naphthalen-2-amine
CID 61214111
methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate
CID 100969336
4-[(1-methylindol-2-yl)methyl]morpholine
CID 117173146
[1-(morpholin-4-ylmethyl)naphthalen-2-yl] 2-(3,4-difluorophenyl)sulfanylacetate
CID 18204382
1-(anthracen-9-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2244842
3-amino-2-(morpholin-4-ylmethyl)phenol;azane
CID 69382401
4-[[4-(morpholin-4-ylmethyl)-2,5-diphenyl-1H-pyrrol-3-yl]methyl]morpholine;dihydrochloride
CID 44783870
4-[3-[1-methyl-3-(morpholin-4-ylmethyl)indol-2-yl]prop-2-ynyl]morpholine
CID 15627234

Frequently Asked Questions

What is the IUPAC name of 10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane?
The IUPAC name of 10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane (CID 101025185) is 10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane.
What is the SMILES notation for 10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane?
The canonical SMILES for 10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane is c1ccc2c(CN3CCOCCOCCOCC3)c3ccccc3cc2c1.
What is the InChIKey of 10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane?
The InChIKey is LNCHSGJLOYXFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-3-7-21-19(5-1)17-20-6-2-4-8-22(20)23(21)18-24-9-11-25-13-15-27-16-14-26-12-10-24/h1-8,17H,9-16,18H2.
What are the key properties of 10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane?
10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane has a molecular weight of 365.47 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane is sourced from PubChem (CID 101025185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).