N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide

C25H21Br2N3O3 — CID 98050694

IUPACN-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cc2ccc(Br)cc2)cc(Br)c1OCc1cccc(C#N)c1
InChIInChI=1S/C25H21Br2N3O3/c1-2-32-23-12-20(15-29-30-24(31)13-17-6-8-21(26)9-7-17)11-22(27)25(23)33-16-19-5-3-4-18(10-19)14-28/h3-12,15H,2,13,16H2,1H3,(H,30,31)/b29-15-
InChIKeyHFSKEALXXDRKOS-FDVSRXAVSA-N
MW571.27 g/mol
LogP5.75
Rot. Bonds9

About N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide

N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide (PubChem CID 98050694) has the molecular formula C25H21Br2N3O3 and a molecular weight of 571.27 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
PubChem CID98050694
Molecular FormulaC25H21Br2N3O3
Molecular Weight571.27 g/mol
Exact Mass568.99
IUPAC NameN-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cc2ccc(Br)cc2)cc(Br)c1OCc1cccc(C#N)c1
InChIInChI=1S/C25H21Br2N3O3/c1-2-32-23-12-20(15-29-30-24(31)13-17-6-8-21(26)9-7-17)11-22(27)25(23)33-16-19-5-3-4-18(10-19)14-28/h3-12,15H,2,13,16H2,1H3,(H,30,31)/b29-15-
InChIKeyHFSKEALXXDRKOS-FDVSRXAVSA-N
XLogP5.75
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.27
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061311
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 98050578
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 93066684
2-(4-bromophenyl)-N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98050540
N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126369937
N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 29148898
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126370960
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126367562
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide
CID 4548151
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3466078
2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3668001
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 124558998

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide?
The IUPAC name of N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide (CID 98050694) is N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide is CCOc1cc(/C=N\NC(=O)Cc2ccc(Br)cc2)cc(Br)c1OCc1cccc(C#N)c1.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide?
The InChIKey is HFSKEALXXDRKOS-FDVSRXAVSA-N. The full InChI is InChI=1S/C25H21Br2N3O3/c1-2-32-23-12-20(15-29-30-24(31)13-17-6-8-21(26)9-7-17)11-22(27)25(23)33-16-19-5-3-4-18(10-19)14-28/h3-12,15H,2,13,16H2,1H3,(H,30,31)/b29-15-.
What are the key properties of N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide?
N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide has a molecular weight of 571.27 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide is sourced from PubChem (CID 98050694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).