(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine

C21H25ClFN3O2 — CID 42995005

IUPAC(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCCOc1cc(/C=N/N2CCN(C)CC2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H25ClFN3O2/c1-3-27-21-13-16(14-24-26-11-9-25(2)10-12-26)7-8-20(21)28-15-17-18(22)5-4-6-19(17)23/h4-8,13-14H,3,9-12,15H2,1-2H3/b24-14+
InChIKeyHCRLOHRWSFGRPK-ZVHZXABRSA-N
MW405.90 g/mol
LogP4.04
Rot. Bonds7

About (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine

(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine (PubChem CID 42995005) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine
PubChem CID42995005
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Name(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCCOc1cc(/C=N/N2CCN(C)CC2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H25ClFN3O2/c1-3-27-21-13-16(14-24-26-11-9-25(2)10-12-26)7-8-20(21)28-15-17-18(22)5-4-6-19(17)23/h4-8,13-14H,3,9-12,15H2,1-2H3/b24-14+
InChIKeyHCRLOHRWSFGRPK-ZVHZXABRSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine
CID 16555784
(Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7698050
4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxybenzoic acid
CID 22685655
1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630181
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 1186543
(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871375
(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 75460214
4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5450791
2-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110339029
2-[(2E)-2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]ethanol
CID 110507462
(4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015629
N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 22680259

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine (CID 42995005) is (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine is CCOc1cc(/C=N/N2CCN(C)CC2)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine?
The InChIKey is HCRLOHRWSFGRPK-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H25ClFN3O2/c1-3-27-21-13-16(14-24-26-11-9-25(2)10-12-26)7-8-20(21)28-15-17-18(22)5-4-6-19(17)23/h4-8,13-14H,3,9-12,15H2,1-2H3/b24-14+.
What are the key properties of (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine?
(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine has a molecular weight of 405.90 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 42995005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).