2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide

C23H18BrN3O2 — CID 21374448

IUPAC2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide
SMILESO=C(COc1cccc(Br)c1)N/N=C\c1cccn1-c1ccc2ccccc2c1
InChIInChI=1S/C23H18BrN3O2/c24-19-7-3-9-22(14-19)29-16-23(28)26-25-15-21-8-4-12-27(21)20-11-10-17-5-1-2-6-18(17)13-20/h1-15H,16H2,(H,26,28)/b25-15-
InChIKeyUDOQWABGQSBUIB-MYYYXRDXSA-N
MW448.32 g/mol
LogP4.92
Rot. Bonds6

About 2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide

2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide (PubChem CID 21374448) has the molecular formula C23H18BrN3O2 and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide
PubChem CID21374448
Molecular FormulaC23H18BrN3O2
Molecular Weight448.32 g/mol
Exact Mass447.06
IUPAC Name2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide
SMILESO=C(COc1cccc(Br)c1)N/N=C\c1cccn1-c1ccc2ccccc2c1
InChIInChI=1S/C23H18BrN3O2/c24-19-7-3-9-22(14-19)29-16-23(28)26-25-15-21-8-4-12-27(21)20-11-10-17-5-1-2-6-18(17)13-20/h1-15H,16H2,(H,26,28)/b25-15-
InChIKeyUDOQWABGQSBUIB-MYYYXRDXSA-N
XLogP4.92
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-1-yl-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide
CID 21374423
2-(3-bromophenoxy)-N-[(Z)-(1,5-dimethylpyrrol-2-yl)methylideneamino]acetamide
CID 50855525
2-naphthalen-1-yloxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]acetamide
CID 3763934
2-(3-bromophenoxy)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 5391030
N-[(4-bromophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 3610097
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(3-bromophenoxy)acetamide
CID 135419615
N-[(3-bromophenyl)methylideneamino]-2-phenoxyacetamide
CID 4084520
3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126106901
2-(3-bromophenoxy)-N-[(2,3-dihydroxyphenyl)methylideneamino]acetamide
CID 2641940
2-(3-bromophenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide
CID 6144474
2-(3-bromophenoxy)-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 598847
2-[4-[(E)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6909519

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide (CID 21374448) is 2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide is O=C(COc1cccc(Br)c1)N/N=C\c1cccn1-c1ccc2ccccc2c1.
What is the InChIKey of 2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide?
The InChIKey is UDOQWABGQSBUIB-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H18BrN3O2/c24-19-7-3-9-22(14-19)29-16-23(28)26-25-15-21-8-4-12-27(21)20-11-10-17-5-1-2-6-18(17)13-20/h1-15H,16H2,(H,26,28)/b25-15-.
What are the key properties of 2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide?
2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide has a molecular weight of 448.32 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 21374448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).