N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane

C46H69F4N5O4 — CID 142805587

IUPACN-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane
SMILESC=Nc1c(OCCN2CCCC2)cc(OCCCN(CC)CC)cc1N(CCCC)Cc1ccc(Oc2ccc(F)c(C(F)(F)F)c2)cc1OCCCN(C)CC.CC
InChIInChI=1S/C44H63F4N5O4.C2H6/c1-7-11-24-53(40-30-37(54-26-15-23-51(9-3)10-4)32-42(43(40)49-5)56-28-25-52-21-12-13-22-52)33-34-16-17-36(31-41(34)55-27-14-20-50(6)8-2)57-35-18-19-39(45)38(29-35)44(46,47)48;1-2/h16-19,29-32H,5,7-15,20-28,33H2,1-4,6H3;1-2H3
InChIKeyKEOSAIVARGVRLR-UHFFFAOYSA-N
MW832.08 g/mol
LogP11.11
Rot. Bonds26

About N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane

N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane (PubChem CID 142805587) has the molecular formula C46H69F4N5O4 and a molecular weight of 832.08 g/mol. Its IUPAC name is N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane.

Molecular Properties

Compound NameN-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane
PubChem CID142805587
Molecular FormulaC46H69F4N5O4
Molecular Weight832.08 g/mol
Exact Mass831.53
IUPAC NameN-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane
SMILESC=Nc1c(OCCN2CCCC2)cc(OCCCN(CC)CC)cc1N(CCCC)Cc1ccc(Oc2ccc(F)c(C(F)(F)F)c2)cc1OCCCN(C)CC.CC
InChIInChI=1S/C44H63F4N5O4.C2H6/c1-7-11-24-53(40-30-37(54-26-15-23-51(9-3)10-4)32-42(43(40)49-5)56-28-25-52-21-12-13-22-52)33-34-16-17-36(31-41(34)55-27-14-20-50(6)8-2)57-35-18-19-39(45)38(29-35)44(46,47)48;1-2/h16-19,29-32H,5,7-15,20-28,33H2,1-4,6H3;1-2H3
InChIKeyKEOSAIVARGVRLR-UHFFFAOYSA-N
XLogP11.11
TPSA62.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.08
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane?
The IUPAC name of N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane (CID 142805587) is N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane.
What is the SMILES notation for N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane?
The canonical SMILES for N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane is C=Nc1c(OCCN2CCCC2)cc(OCCCN(CC)CC)cc1N(CCCC)Cc1ccc(Oc2ccc(F)c(C(F)(F)F)c2)cc1OCCCN(C)CC.CC.
What is the InChIKey of N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane?
The InChIKey is KEOSAIVARGVRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63F4N5O4.C2H6/c1-7-11-24-53(40-30-37(54-26-15-23-51(9-3)10-4)32-42(43(40)49-5)56-28-25-52-21-12-13-22-52)33-34-16-17-36(31-41(34)55-27-14-20-50(6)8-2)57-35-18-19-39(45)38(29-35)44(46,47)48;1-2/h16-19,29-32H,5,7-15,20-28,33H2,1-4,6H3;1-2H3.
What are the key properties of N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane?
N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane has a molecular weight of 832.08 g/mol, XLogP of 11.11, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[3-(diethylamino)propoxy]-N-[[2-[3-[ethyl(methyl)amino]propoxy]-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-2-(methylideneamino)-3-(2-pyrrolidin-1-ylethoxy)aniline;ethane is sourced from PubChem (CID 142805587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).