N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide

C18H18BrN3O5 — CID 124549994

IUPACN-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(Br)c1OC
InChIInChI=1S/C18H18BrN3O5/c1-3-27-16-9-12(8-14(19)18(16)26-2)11-20-21-17(23)10-13-6-4-5-7-15(13)22(24)25/h4-9,11H,3,10H2,1-2H3,(H,21,23)/b20-11+
InChIKeyKNKRZQZYDLWNHW-RGVLZGJSSA-N
MW436.26 g/mol
LogP3.46
Rot. Bonds8

About N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 124549994) has the molecular formula C18H18BrN3O5 and a molecular weight of 436.26 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID124549994
Molecular FormulaC18H18BrN3O5
Molecular Weight436.26 g/mol
Exact Mass435.04
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(Br)c1OC
InChIInChI=1S/C18H18BrN3O5/c1-3-27-16-9-12(8-14(19)18(16)26-2)11-20-21-17(23)10-13-6-4-5-7-15(13)22(24)25/h4-9,11H,3,10H2,1-2H3,(H,21,23)/b20-11+
InChIKeyKNKRZQZYDLWNHW-RGVLZGJSSA-N
XLogP3.46
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5200719
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3513205
N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549000
methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124553656
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020
3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126378037
methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126375860
N-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375692
N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126377549
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551902
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3413391

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide (CID 124549994) is N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide is CCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(Br)c1OC.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is KNKRZQZYDLWNHW-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18BrN3O5/c1-3-27-16-9-12(8-14(19)18(16)26-2)11-20-21-17(23)10-13-6-4-5-7-15(13)22(24)25/h4-9,11H,3,10H2,1-2H3,(H,21,23)/b20-11+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 436.26 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 124549994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).