7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

C19H31BrN2O4 — CID 177071319

IUPAC7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESBrN1CCOCCOCCN(Cc2ccccc2)CCOCCOCC1
InChIInChI=1S/C19H31BrN2O4/c20-22-8-12-25-16-14-23-10-6-21(18-19-4-2-1-3-5-19)7-11-24-15-17-26-13-9-22/h1-5H,6-18H2
InChIKeyHRUPTXRRVMLILZ-UHFFFAOYSA-N
MW431.37 g/mol
LogP2.18
Rot. Bonds2

About 7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (PubChem CID 177071319) has the molecular formula C19H31BrN2O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is 7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.

Molecular Properties

Compound Name7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
PubChem CID177071319
Molecular FormulaC19H31BrN2O4
Molecular Weight431.37 g/mol
Exact Mass430.15
IUPAC Name7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESBrN1CCOCCOCCN(Cc2ccccc2)CCOCCOCC1
InChIInChI=1S/C19H31BrN2O4/c20-22-8-12-25-16-14-23-10-6-21(18-19-4-2-1-3-5-19)7-11-24-15-17-26-13-9-22/h1-5H,6-18H2
InChIKeyHRUPTXRRVMLILZ-UHFFFAOYSA-N
XLogP2.18
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 10418954
dilithium;4-benzylmorpholine;sulfite
CID 160525639
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(6R)-1-benzyl-4-(2-morpholin-4-ylethyl)-1,4-diazepan-6-ol
CID 97435614
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
8-benzyl-1,4,8-oxadiazecan-5-one
CID 110200993
4-[2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethyl]morpholine
CID 171913248
3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline
CID 15495103
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740
(4-benzylmorpholin-2-yl)methanol;4-benzyl-1,4-oxazepane
CID 66663131
N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-phenylmethanamine
CID 145471419

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The IUPAC name of 7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (CID 177071319) is 7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.
What is the SMILES notation for 7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The canonical SMILES for 7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is BrN1CCOCCOCCN(Cc2ccccc2)CCOCCOCC1.
What is the InChIKey of 7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The InChIKey is HRUPTXRRVMLILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN2O4/c20-22-8-12-25-16-14-23-10-6-21(18-19-4-2-1-3-5-19)7-11-24-15-17-26-13-9-22/h1-5H,6-18H2.
What are the key properties of 7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane has a molecular weight of 431.37 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is sourced from PubChem (CID 177071319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).