2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide

C22H21BrN4O4 — CID 6873369

IUPAC2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide
SMILESCCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H21BrN4O4/c1-2-30-19-11-14(12-25-27-22(24)29)10-17(23)21(19)31-13-20(28)26-18-9-5-7-15-6-3-4-8-16(15)18/h3-12H,2,13H2,1H3,(H,26,28)(H3,24,27,29)/b25-12+
InChIKeyHYKMCSRHXOSJAQ-BRJLIKDPSA-N
MW485.34 g/mol
LogP4.02
Rot. Bonds8

About 2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide

2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide (PubChem CID 6873369) has the molecular formula C22H21BrN4O4 and a molecular weight of 485.34 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide
PubChem CID6873369
Molecular FormulaC22H21BrN4O4
Molecular Weight485.34 g/mol
Exact Mass484.07
IUPAC Name2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide
SMILESCCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H21BrN4O4/c1-2-30-19-11-14(12-25-27-22(24)29)10-17(23)21(19)31-13-20(28)26-18-9-5-7-15-6-3-4-8-16(15)18/h3-12H,2,13H2,1H3,(H,26,28)(H3,24,27,29)/b25-12+
InChIKeyHYKMCSRHXOSJAQ-BRJLIKDPSA-N
XLogP4.02
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 54.02
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-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide (CID 6873369) is 2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide is CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCC(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide?
The InChIKey is HYKMCSRHXOSJAQ-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H21BrN4O4/c1-2-30-19-11-14(12-25-27-22(24)29)10-17(23)21(19)31-13-20(28)26-18-9-5-7-15-6-3-4-8-16(15)18/h3-12H,2,13H2,1H3,(H,26,28)(H3,24,27,29)/b25-12+.
What are the key properties of 2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide?
2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide has a molecular weight of 485.34 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-6-ethoxyphenoxy]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 6873369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).