N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride

C22H24BrClN4O4 — CID 175666792

IUPACN-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride
SMILESCOc1cc(/C=N/NC(=O)CN2CCOCC2)c(Br)cc1OCc1ccccc1C#N.Cl
InChIInChI=1S/C22H23BrN4O4.ClH/c1-29-20-10-18(13-25-26-22(28)14-27-6-8-30-9-7-27)19(23)11-21(20)31-15-17-5-3-2-4-16(17)12-24;/h2-5,10-11,13H,6-9,14-15H2,1H3,(H,26,28);1H/b25-13+;
InChIKeyFAUKAFJSRSBXCH-FEIRLWDVSA-N
MW523.82 g/mol
LogP3.11
Rot. Bonds8

About N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride

N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride (PubChem CID 175666792) has the molecular formula C22H24BrClN4O4 and a molecular weight of 523.82 g/mol. Its IUPAC name is N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride
PubChem CID175666792
Molecular FormulaC22H24BrClN4O4
Molecular Weight523.82 g/mol
Exact Mass522.07
IUPAC NameN-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride
SMILESCOc1cc(/C=N/NC(=O)CN2CCOCC2)c(Br)cc1OCc1ccccc1C#N.Cl
InChIInChI=1S/C22H23BrN4O4.ClH/c1-29-20-10-18(13-25-26-22(28)14-27-6-8-30-9-7-27)19(23)11-21(20)31-15-17-5-3-2-4-16(17)12-24;/h2-5,10-11,13H,6-9,14-15H2,1H3,(H,26,28);1H/b25-13+;
InChIKeyFAUKAFJSRSBXCH-FEIRLWDVSA-N
XLogP3.11
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.82
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 6063985
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 5426268
N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 135905102
N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 6877310
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 26368175
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 1231188
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 5344300
2-[5-bromo-4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 7264250
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 3558422
[(Z)-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 126087766
[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 126085472
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126006365

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride?
The IUPAC name of N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride (CID 175666792) is N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride.
What is the SMILES notation for N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride?
The canonical SMILES for N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride is COc1cc(/C=N/NC(=O)CN2CCOCC2)c(Br)cc1OCc1ccccc1C#N.Cl.
What is the InChIKey of N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride?
The InChIKey is FAUKAFJSRSBXCH-FEIRLWDVSA-N. The full InChI is InChI=1S/C22H23BrN4O4.ClH/c1-29-20-10-18(13-25-26-22(28)14-27-6-8-30-9-7-27)19(23)11-21(20)31-15-17-5-3-2-4-16(17)12-24;/h2-5,10-11,13H,6-9,14-15H2,1H3,(H,26,28);1H/b25-13+;.
What are the key properties of N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride?
N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride has a molecular weight of 523.82 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide;hydrochloride is sourced from PubChem (CID 175666792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).