N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide

C31H46BrNO3 — CID 10053531

IUPACN-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2cccc(CBr)c2)cc1
InChIInChI=1S/C31H46BrNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-35-29-19-21-30(22-20-29)36-26-31(34)33-28-18-16-17-27(24-28)25-32/h16-22,24H,2-15,23,25-26H2,1H3,(H,33,34)
InChIKeyLKEWFPPAFJSLTA-UHFFFAOYSA-N
MW560.62 g/mol
LogP9.46
Rot. Bonds21

About N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide

N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide (PubChem CID 10053531) has the molecular formula C31H46BrNO3 and a molecular weight of 560.62 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide
PubChem CID10053531
Molecular FormulaC31H46BrNO3
Molecular Weight560.62 g/mol
Exact Mass559.27
IUPAC NameN-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2cccc(CBr)c2)cc1
InChIInChI=1S/C31H46BrNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-35-29-19-21-30(22-20-29)36-26-31(34)33-28-18-16-17-27(24-28)25-32/h16-22,24H,2-15,23,25-26H2,1H3,(H,33,34)
InChIKeyLKEWFPPAFJSLTA-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

N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide
CID 10346906
2-(3-ethylphenoxy)-N-(3-heptoxyphenyl)acetamide
CID 43912190
N-[3-(bromomethyl)phenyl]-2-propoxyacetamide
CID 107941211
N-(3-hexoxyphenyl)-2-(3-methylphenoxy)acetamide
CID 17094750
2-(3-pentoxyphenoxy)-N-phenylacetamide
CID 4733221
N-[3-(bromomethyl)phenyl]-2-ethoxyacetamide
CID 114307296
2-(4-chloro-3-methylphenoxy)-N-(3-hexoxyphenyl)acetamide
CID 17094710
N-[2-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide
CID 10007971
N-[3-(bromomethyl)phenyl]-2-(3-chlorophenoxy)acetamide
CID 114307192
4-butoxy-N-[3-[(2-phenoxyacetyl)amino]phenyl]benzamide
CID 17231371
N-(3-hydroxyphenyl)-2-(4-propoxyphenoxy)acetamide
CID 78783405
2-(4-bromophenoxy)-N-(3-propoxyphenyl)acetamide
CID 17096693

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide?
The IUPAC name of N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide (CID 10053531) is N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide is CCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2cccc(CBr)c2)cc1.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide?
The InChIKey is LKEWFPPAFJSLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46BrNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-35-29-19-21-30(22-20-29)36-26-31(34)33-28-18-16-17-27(24-28)25-32/h16-22,24H,2-15,23,25-26H2,1H3,(H,33,34).
What are the key properties of N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide?
N-[3-(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-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide is sourced from PubChem (CID 10053531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).