4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide

C18H18BrNO2 — CID 90578167

IUPAC4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide
SMILESO=C(CCCBr)NCC#CCOc1cccc2ccccc12
InChIInChI=1S/C18H18BrNO2/c19-12-6-11-18(21)20-13-3-4-14-22-17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5,7-10H,6,11-14H2,(H,20,21)
InChIKeyMNRWEMCYYYYFRU-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.51
Rot. Bonds6

About 4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide

4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide (PubChem CID 90578167) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is 4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide.

Molecular Properties

Compound Name4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide
PubChem CID90578167
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Name4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide
SMILESO=C(CCCBr)NCC#CCOc1cccc2ccccc12
InChIInChI=1S/C18H18BrNO2/c19-12-6-11-18(21)20-13-3-4-14-22-17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5,7-10H,6,11-14H2,(H,20,21)
InChIKeyMNRWEMCYYYYFRU-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(4-naphthalen-1-yloxybut-2-ynyl)propanamide
CID 90578056
4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide
CID 90574526
4-(1,3-dioxoisoindol-2-yl)-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide
CID 90578226
N-(4-naphthalen-1-yloxybut-2-ynyl)cyclopentanecarboxamide
CID 90578043
N-(4-naphthalen-1-yloxybut-2-ynyl)cyclobutanecarboxamide
CID 90578198
N-(4-naphthalen-1-yloxybut-2-ynyl)-3,3-diphenylpropanamide
CID 121131597
N-(4-naphthalen-1-yloxybut-2-ynyl)benzamide
CID 90578060
2-(4-chlorophenoxy)-N-(4-naphthalen-1-yloxybut-2-ynyl)acetamide
CID 90578113
2-(1,3-dioxoisoindol-2-yl)-N-(4-naphthalen-1-yloxybut-2-ynyl)acetamide
CID 90578185
2-(3-methoxyphenoxy)-N-(4-naphthalen-1-yloxybut-2-ynyl)acetamide
CID 90578119
N-[4-(2-methoxyphenoxy)but-2-ynyl]pentanamide
CID 90575522
5-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)furan-2-carboxamide
CID 90578147

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide?
The IUPAC name of 4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide (CID 90578167) is 4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide.
What is the SMILES notation for 4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide?
The canonical SMILES for 4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide is O=C(CCCBr)NCC#CCOc1cccc2ccccc12.
What is the InChIKey of 4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide?
The InChIKey is MNRWEMCYYYYFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2/c19-12-6-11-18(21)20-13-3-4-14-22-17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5,7-10H,6,11-14H2,(H,20,21).
What are the key properties of 4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide?
4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide has a molecular weight of 360.25 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide is sourced from PubChem (CID 90578167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).