N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide

C21H27BrN2O3 — CID 979927

IUPACN-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
SMILESCOc1cc(CNCC(C)C)c(Br)cc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C21H27BrN2O3/c1-15(2)11-23-13-17-9-19(26-3)20(10-18(17)22)27-14-21(25)24-12-16-7-5-4-6-8-16/h4-10,15,23H,11-14H2,1-3H3,(H,24,25)
InChIKeyZMKXCIXCZHZAII-UHFFFAOYSA-N
MW435.36 g/mol
LogP3.90
Rot. Bonds10

About N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide

N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide (PubChem CID 979927) has the molecular formula C21H27BrN2O3 and a molecular weight of 435.36 g/mol. Its IUPAC name is N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
PubChem CID979927
Molecular FormulaC21H27BrN2O3
Molecular Weight435.36 g/mol
Exact Mass434.12
IUPAC NameN-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
SMILESCOc1cc(CNCC(C)C)c(Br)cc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C21H27BrN2O3/c1-15(2)11-23-13-17-9-19(26-3)20(10-18(17)22)27-14-21(25)24-12-16-7-5-4-6-8-16/h4-10,15,23H,11-14H2,1-3H3,(H,24,25)
InChIKeyZMKXCIXCZHZAII-UHFFFAOYSA-N
XLogP3.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide?
The IUPAC name of N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide (CID 979927) is N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide.
What is the SMILES notation for N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide?
The canonical SMILES for N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide is COc1cc(CNCC(C)C)c(Br)cc1OCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide?
The InChIKey is ZMKXCIXCZHZAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3/c1-15(2)11-23-13-17-9-19(26-3)20(10-18(17)22)27-14-21(25)24-12-16-7-5-4-6-8-16/h4-10,15,23H,11-14H2,1-3H3,(H,24,25).
What are the key properties of N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide?
N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide has a molecular weight of 435.36 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-bromo-2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 979927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).