N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide

C20H20BrFIN3O3 — CID 124533854

IUPACN-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)N/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(I)c1
InChIInChI=1S/C20H20BrFIN3O3/c21-17-9-15(11-24-25-19(27)12-26-4-6-28-7-5-26)10-18(23)20(17)29-13-14-2-1-3-16(22)8-14/h1-3,8-11H,4-7,12-13H2,(H,25,27)/b24-11+
InChIKeySAEKROGDLIUZOA-BHGWPJFGSA-N
MW576.20 g/mol
LogP3.55
Rot. Bonds7

About N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide

N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide (PubChem CID 124533854) has the molecular formula C20H20BrFIN3O3 and a molecular weight of 576.20 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide
PubChem CID124533854
Molecular FormulaC20H20BrFIN3O3
Molecular Weight576.20 g/mol
Exact Mass574.97
IUPAC NameN-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)N/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(I)c1
InChIInChI=1S/C20H20BrFIN3O3/c21-17-9-15(11-24-25-19(27)12-26-4-6-28-7-5-26)10-18(23)20(17)29-13-14-2-1-3-16(22)8-14/h1-3,8-11H,4-7,12-13H2,(H,25,27)/b24-11+
InChIKeySAEKROGDLIUZOA-BHGWPJFGSA-N
XLogP3.55
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.20
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533859
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 6876349
N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124602142
N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533906
N-[(Z)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 6162667
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533896
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
CID 126207640
N-[(E)-(4-ethoxy-3-iodophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 126007524
N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride
CID 171155004
N-[(Z)-(4-bromophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 5369240
2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126004617
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 26368175

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide (CID 124533854) is N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)N/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(I)c1.
What is the InChIKey of N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide?
The InChIKey is SAEKROGDLIUZOA-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H20BrFIN3O3/c21-17-9-15(11-24-25-19(27)12-26-4-6-28-7-5-26)10-18(23)20(17)29-13-14-2-1-3-16(22)8-14/h1-3,8-11H,4-7,12-13H2,(H,25,27)/b24-11+.
What are the key properties of N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide?
N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide has a molecular weight of 576.20 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 124533854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).