2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate

C29H29BrN3O4+ — CID 15101215

IUPAC2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate
SMILESCC[n+]1cc(Br)cc(C(=O)N(CCOC(=O)NCCOc2cccc3ccccc23)c2ccccc2)c1
InChIInChI=1S/C29H28BrN3O4/c1-2-32-20-23(19-24(30)21-32)28(34)33(25-11-4-3-5-12-25)16-18-37-29(35)31-15-17-36-27-14-8-10-22-9-6-7-13-26(22)27/h3-14,19-21H,2,15-18H2,1H3/p+1
InChIKeyXXKWVHBMOKVTNC-UHFFFAOYSA-O
MW563.47 g/mol
LogP5.36
Rot. Bonds10

About 2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate

2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate (PubChem CID 15101215) has the molecular formula C29H29BrN3O4+ and a molecular weight of 563.47 g/mol. Its IUPAC name is 2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate.

Molecular Properties

Compound Name2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate
PubChem CID15101215
Molecular FormulaC29H29BrN3O4+
Molecular Weight563.47 g/mol
Exact Mass562.13
IUPAC Name2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate
SMILESCC[n+]1cc(Br)cc(C(=O)N(CCOC(=O)NCCOc2cccc3ccccc23)c2ccccc2)c1
InChIInChI=1S/C29H28BrN3O4/c1-2-32-20-23(19-24(30)21-32)28(34)33(25-11-4-3-5-12-25)16-18-37-29(35)31-15-17-36-27-14-8-10-22-9-6-7-13-26(22)27/h3-14,19-21H,2,15-18H2,1H3/p+1
InChIKeyXXKWVHBMOKVTNC-UHFFFAOYSA-O
XLogP5.36
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate
CID 22162861
2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride
CID 67869448
butyl N-(2-naphthalen-1-yloxyethyl)carbamate
CID 19174706
2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl N-butyl-N-(2-naphthalen-1-yloxyethyl)carbamate
CID 22162875
3-bromo-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174691
2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl N-(2-hydroxyethyl)carbamate
CID 67868740
2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate iodide
CID 88602824
2-(N-(5-bromopyridine-3-carbonyl)anilino)ethyl N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 67868188
2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide
CID 67869419
3-[2-(2-bromophenoxy)ethyl]-1-ethyl-1-phenylurea
CID 112971088
3,4,5-trimethoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174588
2-(2-methylphenoxy)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 133220515

Frequently Asked Questions

What is the IUPAC name of 2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate?
The IUPAC name of 2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate (CID 15101215) is 2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate.
What is the SMILES notation for 2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate?
The canonical SMILES for 2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate is CC[n+]1cc(Br)cc(C(=O)N(CCOC(=O)NCCOc2cccc3ccccc23)c2ccccc2)c1.
What is the InChIKey of 2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate?
The InChIKey is XXKWVHBMOKVTNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28BrN3O4/c1-2-32-20-23(19-24(30)21-32)28(34)33(25-11-4-3-5-12-25)16-18-37-29(35)31-15-17-36-27-14-8-10-22-9-6-7-13-26(22)27/h3-14,19-21H,2,15-18H2,1H3/p+1.
What are the key properties of 2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate?
2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate has a molecular weight of 563.47 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(5-bromo-1-ethylpyridin-1-ium-3-carbonyl)anilino)ethyl N-(2-naphthalen-1-yloxyethyl)carbamate is sourced from PubChem (CID 15101215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).