(E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine

C22H28FN3O3 — CID 16555784

IUPAC(E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCCOc1cc(/C=N/N2CCN(C)CC2)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C22H28FN3O3/c1-3-27-22-16-18(17-24-26-12-10-25(2)11-13-26)4-9-21(22)29-15-14-28-20-7-5-19(23)6-8-20/h4-9,16-17H,3,10-15H2,1-2H3/b24-17+
InChIKeyFMAMECJMMMODEK-JJIBRWJFSA-N
MW401.48 g/mol
LogP3.26
Rot. Bonds9

About (E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine

(E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine (PubChem CID 16555784) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is (E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine
PubChem CID16555784
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name(E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCCOc1cc(/C=N/N2CCN(C)CC2)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C22H28FN3O3/c1-3-27-22-16-18(17-24-26-12-10-25(2)11-13-26)4-9-21(22)29-15-14-28-20-7-5-19(23)6-8-20/h4-9,16-17H,3,10-15H2,1-2H3/b24-17+
InChIKeyFMAMECJMMMODEK-JJIBRWJFSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine
CID 42995005
1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 9071284
1-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2286093
3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 55352803
1-(3,4-dimethoxyphenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 869996
N-[[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 20992695
(Z)-1-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine
CID 5414922
N-[[4-[2-(4-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]hydroxylamine
CID 20989891
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
CID 6900531
N-[[3-ethoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]hydroxylamine
CID 20988948
(Z)-1-(4-ethoxy-3-methoxyphenyl)-N-[2-(4-ethoxyphenoxy)ethoxy]methanimine
CID 6219023
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 92659154

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine (CID 16555784) is (E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine is CCOc1cc(/C=N/N2CCN(C)CC2)ccc1OCCOc1ccc(F)cc1.
What is the InChIKey of (E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine?
The InChIKey is FMAMECJMMMODEK-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-3-27-22-16-18(17-24-26-12-10-25(2)11-13-26)4-9-21(22)29-15-14-28-20-7-5-19(23)6-8-20/h4-9,16-17H,3,10-15H2,1-2H3/b24-17+.
What are the key properties of (E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine?
(E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine has a molecular weight of 401.48 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 16555784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).