4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine

C23H27FN2O2 — CID 139966326

IUPAC4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
SMILESC=CCN(C)CC=CCOc1ccc(C(C)=NOCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN2O2/c1-4-15-26(3)16-5-6-17-27-23-13-9-21(10-14-23)19(2)25-28-18-20-7-11-22(24)12-8-20/h4-14H,1,15-18H2,2-3H3
InChIKeyZAVLVZHDDIUOOD-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.82
Rot. Bonds11

About 4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine

4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine (PubChem CID 139966326) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine.

Molecular Properties

Compound Name4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
PubChem CID139966326
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
SMILESC=CCN(C)CC=CCOc1ccc(C(C)=NOCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN2O2/c1-4-15-26(3)16-5-6-17-27-23-13-9-21(10-14-23)19(2)25-28-18-20-7-11-22(24)12-8-20/h4-14H,1,15-18H2,2-3H3
InChIKeyZAVLVZHDDIUOOD-UHFFFAOYSA-N
XLogP4.82
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
CID 18434220
2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one
CID 173332502
(1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
CID 70166225
(1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
CID 70166224
1-(4-ethoxyphenyl)-N-phenylmethoxyethanimine
CID 141463783
1-(4-fluorophenyl)-N-[[1-(4-fluorophenyl)ethylideneamino]oxymethoxy]ethanimine
CID 2827934
(4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone
CID 73444840
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone
CID 54072976
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetonitrile
CID 118238868
(E)-1-(4-prop-2-ynoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954273
(4-fluorophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone
CID 54007184
(E)-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248793

Frequently Asked Questions

What is the IUPAC name of 4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine?
The IUPAC name of 4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine (CID 139966326) is 4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine.
What is the SMILES notation for 4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine?
The canonical SMILES for 4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine is C=CCN(C)CC=CCOc1ccc(C(C)=NOCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine?
The InChIKey is ZAVLVZHDDIUOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-4-15-26(3)16-5-6-17-27-23-13-9-21(10-14-23)19(2)25-28-18-20-7-11-22(24)12-8-20/h4-14H,1,15-18H2,2-3H3.
What are the key properties of 4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine?
4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine has a molecular weight of 382.48 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine is sourced from PubChem (CID 139966326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).