N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide

C31H46BrNO3 — CID 10007971

IUPACN-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2CBr)cc1
InChIInChI=1S/C31H46BrNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-35-28-20-22-29(23-21-28)36-26-31(34)33-30-19-16-15-18-27(30)25-32/h15-16,18-23H,2-14,17,24-26H2,1H3,(H,33,34)
InChIKeyCTEUPRXROXBQJQ-UHFFFAOYSA-N
MW560.62 g/mol
LogP9.46
Rot. Bonds21

About N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide

N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide (PubChem CID 10007971) has the molecular formula C31H46BrNO3 and a molecular weight of 560.62 g/mol. Its IUPAC name is N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide
PubChem CID10007971
Molecular FormulaC31H46BrNO3
Molecular Weight560.62 g/mol
Exact Mass559.27
IUPAC NameN-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2CBr)cc1
InChIInChI=1S/C31H46BrNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-35-28-20-22-29(23-21-28)36-26-31(34)33-30-19-16-15-18-27(30)25-32/h15-16,18-23H,2-14,17,24-26H2,1H3,(H,33,34)
InChIKeyCTEUPRXROXBQJQ-UHFFFAOYSA-N
XLogP9.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexadecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
CID 14966435
N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide
CID 10053531
N-(2-bromophenyl)-2-(4-propoxyphenoxy)acetamide
CID 42989399
N-(2,4-dichlorophenyl)-2-(4-octoxyphenoxy)acetamide
CID 4733017
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate
CID 7574753
N-[2-(bromomethyl)phenyl]butanamide
CID 70105715
N-(2-methoxyphenyl)-2-(3-pentoxyphenoxy)acetamide
CID 4733241
N-(2,3-dichlorophenyl)-2-(3-hexoxyphenoxy)acetamide
CID 4733346
[2-(2-ethoxyanilino)-2-oxoethyl] 4-hexoxybenzoate
CID 7574754
2-(4-ethoxyphenoxy)-N-[2-(ethylaminomethyl)phenyl]acetamide;hydrochloride
CID 119439853
2-(4-butan-2-ylphenoxy)-N-(4-heptoxyphenyl)acetamide
CID 4959333
N-[(E)-benzylideneamino]-2-(4-octoxyphenoxy)acetamide
CID 46501793

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide?
The IUPAC name of N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide (CID 10007971) is N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide.
What is the SMILES notation for N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide?
The canonical SMILES for N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide is CCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2CBr)cc1.
What is the InChIKey of N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide?
The InChIKey is CTEUPRXROXBQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46BrNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-35-28-20-22-29(23-21-28)36-26-31(34)33-30-19-16-15-18-27(30)25-32/h15-16,18-23H,2-14,17,24-26H2,1H3,(H,33,34).
What are the key properties of N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide?
N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide has a molecular weight of 560.62 g/mol, XLogP of 9.46, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide is sourced from PubChem (CID 10007971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).