1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate

C20H22BrN3O5 — CID 70359229

IUPAC1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate
SMILESCC(=O)OC(C)CNC(=O)OCCN(C(=O)c1cncc(Br)c1)c1ccccc1
InChIInChI=1S/C20H22BrN3O5/c1-14(29-15(2)25)11-23-20(27)28-9-8-24(18-6-4-3-5-7-18)19(26)16-10-17(21)13-22-12-16/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,23,27)
InChIKeyIETLFQWPPVCRGJ-UHFFFAOYSA-N
MW464.32 g/mol
LogP3.17
Rot. Bonds8

About 1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate

1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate (PubChem CID 70359229) has the molecular formula C20H22BrN3O5 and a molecular weight of 464.32 g/mol. Its IUPAC name is 1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate.

Molecular Properties

Compound Name1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate
PubChem CID70359229
Molecular FormulaC20H22BrN3O5
Molecular Weight464.32 g/mol
Exact Mass463.07
IUPAC Name1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate
SMILESCC(=O)OC(C)CNC(=O)OCCN(C(=O)c1cncc(Br)c1)c1ccccc1
InChIInChI=1S/C20H22BrN3O5/c1-14(29-15(2)25)11-23-20(27)28-9-8-24(18-6-4-3-5-7-18)19(26)16-10-17(21)13-22-12-16/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,23,27)
InChIKeyIETLFQWPPVCRGJ-UHFFFAOYSA-N
XLogP3.17
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl N-(2-hydroxyethyl)carbamate
CID 67868740
2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 67868188
2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl N-(2-hydroxyethyl)-N-methylcarbamate
CID 67868521
[2-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 54233141
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
N-butyl-5-hydroxy-N-phenylpyridine-3-carboxamide
CID 64586177
2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate
CID 21237364
N-(4-aminophenyl)-5-bromo-N-ethylpyridine-3-carboxamide
CID 63230213
2-phenoxyethyl N-[2-[(5-bromopyridine-3-carbonyl)amino]ethyl]-N-phenylcarbamate
CID 67868615
2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate
CID 15101215
N-ethyl-5-(N-ethylanilino)-N-phenylpyridine-3-carboxamide
CID 109243544

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate?
The IUPAC name of 1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate (CID 70359229) is 1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate.
What is the SMILES notation for 1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate?
The canonical SMILES for 1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate is CC(=O)OC(C)CNC(=O)OCCN(C(=O)c1cncc(Br)c1)c1ccccc1.
What is the InChIKey of 1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate?
The InChIKey is IETLFQWPPVCRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5/c1-14(29-15(2)25)11-23-20(27)28-9-8-24(18-6-4-3-5-7-18)19(26)16-10-17(21)13-22-12-16/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,23,27).
What are the key properties of 1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate?
1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate has a molecular weight of 464.32 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-(5-bromopyridine-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl acetate is sourced from PubChem (CID 70359229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).