7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane

C28H52N6O3 — CID 57281741

IUPAC7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
SMILESc1cc(CN2CCOCCNCCOCCOCC2)ccc1CN1CCCNCCNCCCNCC1
InChIInChI=1S/C28H52N6O3/c1-7-29-10-11-30-9-2-15-33(16-12-31-8-1)25-27-3-5-28(6-4-27)26-34-17-21-35-19-13-32-14-20-36-23-24-37-22-18-34/h3-6,29-32H,1-2,7-26H2
InChIKeyOBJHZPHVNAFPSJ-UHFFFAOYSA-N
MW520.76 g/mol
LogP0.51
Rot. Bonds4

About 7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane

7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane (PubChem CID 57281741) has the molecular formula C28H52N6O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is 7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane.

Molecular Properties

Compound Name7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
PubChem CID57281741
Molecular FormulaC28H52N6O3
Molecular Weight520.76 g/mol
Exact Mass520.41
IUPAC Name7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
SMILESc1cc(CN2CCOCCNCCOCCOCC2)ccc1CN1CCCNCCNCCCNCC1
InChIInChI=1S/C28H52N6O3/c1-7-29-10-11-30-9-2-15-33(16-12-31-8-1)25-27-3-5-28(6-4-27)26-34-17-21-35-19-13-32-14-20-36-23-24-37-22-18-34/h3-6,29-32H,1-2,7-26H2
InChIKeyOBJHZPHVNAFPSJ-UHFFFAOYSA-N
XLogP0.51
TPSA82.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.76
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
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CID 177343128
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
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1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 71676639
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline
CID 11375545
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
CID 158835050
4-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]morpholine
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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane?
The IUPAC name of 7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane (CID 57281741) is 7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane.
What is the SMILES notation for 7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane?
The canonical SMILES for 7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane is c1cc(CN2CCOCCNCCOCCOCC2)ccc1CN1CCCNCCNCCCNCC1.
What is the InChIKey of 7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane?
The InChIKey is OBJHZPHVNAFPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N6O3/c1-7-29-10-11-30-9-2-15-33(16-12-31-8-1)25-27-3-5-28(6-4-27)26-34-17-21-35-19-13-32-14-20-36-23-24-37-22-18-34/h3-6,29-32H,1-2,7-26H2.
What are the key properties of 7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane?
7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane has a molecular weight of 520.76 g/mol, XLogP of 0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane is sourced from PubChem (CID 57281741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).