16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane

C19H31NO5 — CID 71419396

IUPAC16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
SMILESCc1ccc(N2CCOCCOCCOCCOCCOCC2)cc1
InChIInChI=1S/C19H31NO5/c1-18-2-4-19(5-3-18)20-6-8-21-10-12-23-14-16-25-17-15-24-13-11-22-9-7-20/h2-5H,6-17H2,1H3
InChIKeyPRHGSIZVPITQSG-UHFFFAOYSA-N
MW353.46 g/mol
LogP1.90
Rot. Bonds1

About 16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane

16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane (PubChem CID 71419396) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is 16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane.

Molecular Properties

Compound Name16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
PubChem CID71419396
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
SMILESCc1ccc(N2CCOCCOCCOCCOCCOCC2)cc1
InChIInChI=1S/C19H31NO5/c1-18-2-4-19(5-3-18)20-6-8-21-10-12-23-14-16-25-17-15-24-13-11-22-9-7-20/h2-5H,6-17H2,1H3
InChIKeyPRHGSIZVPITQSG-UHFFFAOYSA-N
XLogP1.90
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

ethane;(4-methylphenyl)-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazene
CID 157373423
13-[4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102533214
13-(3,5-dimethylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 10519968
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13-(4-fluorophenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102356016
4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]morpholine
CID 50769427
1-(4-methylphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol
CID 22973607
1,1'-biphenyl;ethane;4-phenylmorpholine;toluene
CID 158356993
(4-morpholin-4-ylphenyl)-[4-(4-morpholin-4-ylphenyl)phenyl]diazene
CID 118528758
4-(4-ethylphenyl)morpholine
CID 20576442
4-[4-[(E)-3-(4-morpholin-4-ylphenyl)but-2-en-2-yl]phenyl]morpholine
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N,N-dimethyl-4-morpholin-4-ylaniline
CID 11264229

Frequently Asked Questions

What is the IUPAC name of 16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
The IUPAC name of 16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane (CID 71419396) is 16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane.
What is the SMILES notation for 16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
The canonical SMILES for 16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane is Cc1ccc(N2CCOCCOCCOCCOCCOCC2)cc1.
What is the InChIKey of 16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
The InChIKey is PRHGSIZVPITQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO5/c1-18-2-4-19(5-3-18)20-6-8-21-10-12-23-14-16-25-17-15-24-13-11-22-9-7-20/h2-5H,6-17H2,1H3.
What are the key properties of 16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane has a molecular weight of 353.46 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane is sourced from PubChem (CID 71419396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).