N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide

C27H25FN4O3 — CID 126625170

IUPACN-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(O/C(N=C)=C(C(/N)=N/C)\c2ccc(OCc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C27H25FN4O3/c1-4-24(33)32-21-6-5-7-23(16-21)35-27(31-3)25(26(29)30-2)19-10-14-22(15-11-19)34-17-18-8-12-20(28)13-9-18/h4-16H,1,3,17H2,2H3,(H2,29,30)(H,32,33)/b27-25+
InChIKeyPFMVIGLRMMPOFK-IMVLJIQESA-N
MW472.52 g/mol
LogP4.96
Rot. Bonds10

About N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide

N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide (PubChem CID 126625170) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide
PubChem CID126625170
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC NameN-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(O/C(N=C)=C(C(/N)=N/C)\c2ccc(OCc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C27H25FN4O3/c1-4-24(33)32-21-6-5-7-23(16-21)35-27(31-3)25(26(29)30-2)19-10-14-22(15-11-19)34-17-18-8-12-20(28)13-9-18/h4-16H,1,3,17H2,2H3,(H2,29,30)(H,32,33)/b27-25+
InChIKeyPFMVIGLRMMPOFK-IMVLJIQESA-N
XLogP4.96
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-{[4-(benzyloxy)benzylidene]amino}phenyl)acetamide
CID 693499
7-[(2Z)-2-(4-fluorophenyl)-2-hydroxyiminoethoxy]-1H-quinolin-2-one
CID 44436459
N-{3-[(4-fluorobenzyl)oxy]phenyl}acetamide
CID 2953639
2-(4-fluorophenyl)-7-methoxy-4-(4-propoxyphenyl)-1H-1,3,5-benzotriazepine
CID 16013848
4-methoxy-N-(3-methoxyphenyl)-N'-phenylbenzenecarboximidamide
CID 72375610
N-[3-(2-phenylethoxy)phenyl]acetamide
CID 13018441
(5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-methoxyphenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 156601529
(2E)-3-(4-fluorophenyl)-N-[3-(propan-2-yloxy)phenyl]prop-2-enamide
CID 16482697
7-ethoxy-4-(4-ethoxyphenyl)-2-(4-fluorophenyl)-1H-1,3,5-benzotriazepine
CID 23606687
N-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methylbut-2-enamide
CID 30870786
(5E)-5-[(4-fluorophenyl)methylidene]-3-(3-methoxyphenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 126476278
N-[3-[(2-fluorophenyl)methoxy]phenyl]acetamide
CID 7698256

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide (CID 126625170) is N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(O/C(N=C)=C(C(/N)=N/C)\c2ccc(OCc3ccc(F)cc3)cc2)c1.
What is the InChIKey of N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide?
The InChIKey is PFMVIGLRMMPOFK-IMVLJIQESA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-4-24(33)32-21-6-5-7-23(16-21)35-27(31-3)25(26(29)30-2)19-10-14-22(15-11-19)34-17-18-8-12-20(28)13-9-18/h4-16H,1,3,17H2,2H3,(H2,29,30)(H,32,33)/b27-25+.
What are the key properties of N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide?
N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide has a molecular weight of 472.52 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126625170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).