2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

C18H19BrN4O4 — CID 6874576

IUPAC2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C18H19BrN4O4/c1-11-5-3-4-6-14(11)22-17(24)10-27-16-8-13(19)12(7-15(16)26-2)9-21-23-18(20)25/h3-9H,10H2,1-2H3,(H,22,24)(H3,20,23,25)/b21-9+
InChIKeySSPNMTUZBSDUBV-ZVBGSRNCSA-N
MW435.28 g/mol
LogP2.79
Rot. Bonds7

About 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 6874576) has the molecular formula C18H19BrN4O4 and a molecular weight of 435.28 g/mol. Its IUPAC name is 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
PubChem CID6874576
Molecular FormulaC18H19BrN4O4
Molecular Weight435.28 g/mol
Exact Mass434.06
IUPAC Name2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C18H19BrN4O4/c1-11-5-3-4-6-14(11)22-17(24)10-27-16-8-13(19)12(7-15(16)26-2)9-21-23-18(20)25/h3-9H,10H2,1-2H3,(H,22,24)(H3,20,23,25)/b21-9+
InChIKeySSPNMTUZBSDUBV-ZVBGSRNCSA-N
XLogP2.79
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 52.79
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 6874576) is 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is SSPNMTUZBSDUBV-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H19BrN4O4/c1-11-5-3-4-6-14(11)22-17(24)10-27-16-8-13(19)12(7-15(16)26-2)9-21-23-18(20)25/h3-9H,10H2,1-2H3,(H,22,24)(H3,20,23,25)/b21-9+.
What are the key properties of 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 435.28 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 6874576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).