2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate

C23H22BrN3O4 — CID 67868615

IUPAC2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate
SMILESO=C(NCCN(C(=O)OCCOc1ccccc1)c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C23H22BrN3O4/c24-19-15-18(16-25-17-19)22(28)26-11-12-27(20-7-3-1-4-8-20)23(29)31-14-13-30-21-9-5-2-6-10-21/h1-10,15-17H,11-14H2,(H,26,28)
InChIKeyQJYDRBKOBFSELZ-UHFFFAOYSA-N
MW484.35 g/mol
LogP4.30
Rot. Bonds9

About 2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate

2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate (PubChem CID 67868615) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is 2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate.

Molecular Properties

Compound Name2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate
PubChem CID67868615
Molecular FormulaC23H22BrN3O4
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC Name2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate
SMILESO=C(NCCN(C(=O)OCCOc1ccccc1)c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C23H22BrN3O4/c24-19-15-18(16-25-17-19)22(28)26-11-12-27(20-7-3-1-4-8-20)23(29)31-14-13-30-21-9-5-2-6-10-21/h1-10,15-17H,11-14H2,(H,26,28)
InChIKeyQJYDRBKOBFSELZ-UHFFFAOYSA-N
XLogP4.30
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide
CID 67869419
2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl N-(2-hydroxyethyl)carbamate
CID 67868740
2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl N-(2-hydroxyethyl)-N-methylcarbamate
CID 67868521
5-bromo-N-phenyl-N-(2-phenylethyl)pyridine-3-carboxamide
CID 51126618
(4-fluorophenyl)methyl N-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl]carbamate
CID 67843879
3,5-dibromo-N-(3-phenoxypropyl)benzamide
CID 107980421
2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 67868188
5-bromo-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 47041883
N'-benzoyl-5-bromopyridine-3-carbohydrazide
CID 40613239
N-(3-aminopropyl)-5-bromopyridine-3-carboxamide;dihydrochloride
CID 119408157
1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate
CID 70359229
N-[2-(N-acetyl-4-phenylmethoxyanilino)ethyl]pyridine-3-carboxamide
CID 113062582

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate?
The IUPAC name of 2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate (CID 67868615) is 2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate.
What is the SMILES notation for 2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate?
The canonical SMILES for 2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate is O=C(NCCN(C(=O)OCCOc1ccccc1)c1ccccc1)c1cncc(Br)c1.
What is the InChIKey of 2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate?
The InChIKey is QJYDRBKOBFSELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c24-19-15-18(16-25-17-19)22(28)26-11-12-27(20-7-3-1-4-8-20)23(29)31-14-13-30-21-9-5-2-6-10-21/h1-10,15-17H,11-14H2,(H,26,28).
What are the key properties of 2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate?
2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate has a molecular weight of 484.35 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate is sourced from PubChem (CID 67868615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).