4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline

C22H26FN2O3+ — CID 139417920

IUPAC4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline
SMILESCNc1ccc(C#Cc2ccc(OCCC[N+]3(O)CCOCC3)cc2F)cc1
InChIInChI=1S/C22H26FN2O3/c1-24-20-8-4-18(5-9-20)3-6-19-7-10-21(17-22(19)23)28-14-2-11-25(26)12-15-27-16-13-25/h4-5,7-10,17,24,26H,2,11-16H2,1H3/q+1
InChIKeyKSRGEDBJKQVITN-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.27
Rot. Bonds6

About 4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline

4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline (PubChem CID 139417920) has the molecular formula C22H26FN2O3+ and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline.

Molecular Properties

Compound Name4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline
PubChem CID139417920
Molecular FormulaC22H26FN2O3+
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline
SMILESCNc1ccc(C#Cc2ccc(OCCC[N+]3(O)CCOCC3)cc2F)cc1
InChIInChI=1S/C22H26FN2O3/c1-24-20-8-4-18(5-9-20)3-6-19-7-10-21(17-22(19)23)28-14-2-11-25(26)12-15-27-16-13-25/h4-5,7-10,17,24,26H,2,11-16H2,1H3/q+1
InChIKeyKSRGEDBJKQVITN-UHFFFAOYSA-N
XLogP3.27
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-N-methyl-1,2-oxazol-3-amine;N-[4-[2-[2-fluoro-4-[3-(4-methoxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]phenyl]formamide
CID 144998043
2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene
CID 122542725
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
1-(5-tert-butyl-2,3-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea
CID 139417916
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858332
6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857179
4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline
CID 144998068
2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene
CID 139767128
2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790608
3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid
CID 23354709
4-[4-(methylamino)phenoxy]-1-morpholin-4-ylbutan-1-one
CID 61028358

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline?
The IUPAC name of 4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline (CID 139417920) is 4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline.
What is the SMILES notation for 4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline?
The canonical SMILES for 4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline is CNc1ccc(C#Cc2ccc(OCCC[N+]3(O)CCOCC3)cc2F)cc1.
What is the InChIKey of 4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline?
The InChIKey is KSRGEDBJKQVITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN2O3/c1-24-20-8-4-18(5-9-20)3-6-19-7-10-21(17-22(19)23)28-14-2-11-25(26)12-15-27-16-13-25/h4-5,7-10,17,24,26H,2,11-16H2,1H3/q+1.
What are the key properties of 4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline?
4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline has a molecular weight of 385.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-fluoro-4-[3-(4-hydroxymorpholin-4-ium-4-yl)propoxy]phenyl]ethynyl]-N-methylaniline is sourced from PubChem (CID 139417920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).