N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide

C22H22BrNO2 — CID 12985491

IUPACN-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide
SMILESCOc1ccc2cc(-c3cccc(CBr)c3)cc(CCNC(C)=O)c2c1
InChIInChI=1S/C22H22BrNO2/c1-15(25)24-9-8-19-12-20(17-5-3-4-16(10-17)14-23)11-18-6-7-21(26-2)13-22(18)19/h3-7,10-13H,8-9,14H2,1-2H3,(H,24,25)
InChIKeyRAMUUOBCITZZIE-UHFFFAOYSA-N
MW412.33 g/mol
LogP5.09
Rot. Bonds6

About N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide

N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide (PubChem CID 12985491) has the molecular formula C22H22BrNO2 and a molecular weight of 412.33 g/mol. Its IUPAC name is N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide
PubChem CID12985491
Molecular FormulaC22H22BrNO2
Molecular Weight412.33 g/mol
Exact Mass411.08
IUPAC NameN-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide
SMILESCOc1ccc2cc(-c3cccc(CBr)c3)cc(CCNC(C)=O)c2c1
InChIInChI=1S/C22H22BrNO2/c1-15(25)24-9-8-19-12-20(17-5-3-4-16(10-17)14-23)11-18-6-7-21(26-2)13-22(18)19/h3-7,10-13H,8-9,14H2,1-2H3,(H,24,25)
InChIKeyRAMUUOBCITZZIE-UHFFFAOYSA-N
XLogP5.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide (CID 12985491) is N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide is COc1ccc2cc(-c3cccc(CBr)c3)cc(CCNC(C)=O)c2c1.
What is the InChIKey of N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide?
The InChIKey is RAMUUOBCITZZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO2/c1-15(25)24-9-8-19-12-20(17-5-3-4-16(10-17)14-23)11-18-6-7-21(26-2)13-22(18)19/h3-7,10-13H,8-9,14H2,1-2H3,(H,24,25).
What are the key properties of N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide?
N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide has a molecular weight of 412.33 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-(bromomethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide is sourced from PubChem (CID 12985491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).