2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate

C27H23BrN4O4 — CID 70397528

IUPAC2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate
SMILESNC(=O)c1ncc(Br)cc1-c1ccccc1CC(=O)NCCOC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C27H23BrN4O4/c28-19-15-22(25(26(29)34)31-16-19)20-9-3-2-7-18(20)14-24(33)30-12-13-36-27(35)32-23-11-5-8-17-6-1-4-10-21(17)23/h1-11,15-16H,12-14H2,(H2,29,34)(H,30,33)(H,32,35)
InChIKeyLLINFMCQUJLWTL-UHFFFAOYSA-N
MW547.41 g/mol
LogP4.67
Rot. Bonds8

About 2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate

2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate (PubChem CID 70397528) has the molecular formula C27H23BrN4O4 and a molecular weight of 547.41 g/mol. Its IUPAC name is 2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate
PubChem CID70397528
Molecular FormulaC27H23BrN4O4
Molecular Weight547.41 g/mol
Exact Mass546.09
IUPAC Name2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate
SMILESNC(=O)c1ncc(Br)cc1-c1ccccc1CC(=O)NCCOC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C27H23BrN4O4/c28-19-15-22(25(26(29)34)31-16-19)20-9-3-2-7-18(20)14-24(33)30-12-13-36-27(35)32-23-11-5-8-17-6-1-4-10-21(17)23/h1-11,15-16H,12-14H2,(H2,29,34)(H,30,33)(H,32,35)
InChIKeyLLINFMCQUJLWTL-UHFFFAOYSA-N
XLogP4.67
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate
CID 69363019
2-(propan-2-ylamino)ethyl N-naphthalen-1-ylcarbamate
CID 79337527
2-[4-[(5-bromopyridine-3-carbonyl)amino]phenyl]ethyl N-naphthalen-1-ylcarbamate
CID 67868212
1-[(3-bromophenyl)methyl]-3-naphthalen-1-ylurea
CID 108884702
2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl N-naphthalen-1-ylcarbamate
CID 22162861
1-(3-amino-3-sulfanylidenepropyl)-3-naphthalen-1-ylurea
CID 62667648
N-[2-(3,5-dimethylphenoxy)ethyl]-2-naphthalen-1-ylacetamide
CID 30349918
1-naphthalen-1-yl-3-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]urea
CID 4919473
N-[2-(3,4-dimethylphenoxy)ethyl]-2-naphthalen-1-ylacetamide
CID 2222927
(2-carbamoylphenyl) N-naphthalen-1-ylcarbamate
CID 4121359
N-[2-(2-fluorophenoxy)ethyl]-2-naphthalen-1-ylacetamide
CID 3107151
2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate
CID 2249290

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate?
The IUPAC name of 2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate (CID 70397528) is 2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate.
What is the SMILES notation for 2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate?
The canonical SMILES for 2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate is NC(=O)c1ncc(Br)cc1-c1ccccc1CC(=O)NCCOC(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate?
The InChIKey is LLINFMCQUJLWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O4/c28-19-15-22(25(26(29)34)31-16-19)20-9-3-2-7-18(20)14-24(33)30-12-13-36-27(35)32-23-11-5-8-17-6-1-4-10-21(17)23/h1-11,15-16H,12-14H2,(H2,29,34)(H,30,33)(H,32,35).
What are the key properties of 2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate?
2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate has a molecular weight of 547.41 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]acetyl]amino]ethyl N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 70397528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).