N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline

C26H37FN2O4 — CID 142915178

IUPACN-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline
SMILESCCN(Cc1ccc(OCCN(C)CC2CCOCC2)c(F)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H37FN2O4/c1-5-29(22-7-9-25(30-3)26(17-22)31-4)19-21-6-8-24(23(27)16-21)33-15-12-28(2)18-20-10-13-32-14-11-20/h6-9,16-17,20H,5,10-15,18-19H2,1-4H3
InChIKeyOBGPUCNPVBACEJ-UHFFFAOYSA-N
MW460.59 g/mol
LogP4.61
Rot. Bonds12

About N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline

N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline (PubChem CID 142915178) has the molecular formula C26H37FN2O4 and a molecular weight of 460.59 g/mol. Its IUPAC name is N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline
PubChem CID142915178
Molecular FormulaC26H37FN2O4
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC NameN-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline
SMILESCCN(Cc1ccc(OCCN(C)CC2CCOCC2)c(F)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H37FN2O4/c1-5-29(22-7-9-25(30-3)26(17-22)31-4)19-21-6-8-24(23(27)16-21)33-15-12-28(2)18-20-10-13-32-14-11-20/h6-9,16-17,20H,5,10-15,18-19H2,1-4H3
InChIKeyOBGPUCNPVBACEJ-UHFFFAOYSA-N
XLogP4.61
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol
CID 142915104
N-ethyl-3,4-dimethoxy-N-[[2-methyl-4-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]ethoxy]phenyl]methyl]aniline
CID 142915173
acetylene;N-ethyl-N-[[4-[2-[ethyl(methyl)amino]ethoxy]-3-fluorophenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol
CID 142915002
(6R)-6-[2-[[4-[2-(diethylamino)ethoxy]-3-fluorophenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58023060
6-[2-[ethyl-[[4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66625589
2-fluoro-4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenol
CID 107694066
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 77083300
N-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 63726480
4-[(N-ethyl-3,4-dimethoxyanilino)methyl]phenol
CID 175433154
N-[[3-fluoro-4-[2-[methyl(propyl)amino]ethoxy]phenyl]methyl]-3-methoxy-N-methylaniline
CID 142915200
N-[[4-[2-(azetidin-1-yl)ethoxy]-3-fluorophenyl]methyl]-N-ethyl-3-methoxyaniline
CID 142915056
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methoxy-N-methylethanamine
CID 47014867

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline?
The IUPAC name of N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline (CID 142915178) is N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline is CCN(Cc1ccc(OCCN(C)CC2CCOCC2)c(F)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline?
The InChIKey is OBGPUCNPVBACEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN2O4/c1-5-29(22-7-9-25(30-3)26(17-22)31-4)19-21-6-8-24(23(27)16-21)33-15-12-28(2)18-20-10-13-32-14-11-20/h6-9,16-17,20H,5,10-15,18-19H2,1-4H3.
What are the key properties of N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline?
N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline has a molecular weight of 460.59 g/mol, XLogP of 4.61, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-fluoro-4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline is sourced from PubChem (CID 142915178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).