2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

C21H22BrN3O3 — CID 55457678

IUPAC2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1cc(OC)cc(C(NC(=O)Cc2ccc(Br)cc2)c2nccn2C)c1
InChIInChI=1S/C21H22BrN3O3/c1-25-9-8-23-21(25)20(15-11-17(27-2)13-18(12-15)28-3)24-19(26)10-14-4-6-16(22)7-5-14/h4-9,11-13,20H,10H2,1-3H3,(H,24,26)
InChIKeyKKKMUOZCAOZXIR-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.65
Rot. Bonds7

About 2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 55457678) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID55457678
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1cc(OC)cc(C(NC(=O)Cc2ccc(Br)cc2)c2nccn2C)c1
InChIInChI=1S/C21H22BrN3O3/c1-25-9-8-23-21(25)20(15-11-17(27-2)13-18(12-15)28-3)24-19(26)10-14-4-6-16(22)7-5-14/h4-9,11-13,20H,10H2,1-3H3,(H,24,26)
InChIKeyKKKMUOZCAOZXIR-UHFFFAOYSA-N
XLogP3.65
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 18103829
2-(4-bromophenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 46512994
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-fluorophenyl)acetamide
CID 47015011
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methylsulfanylacetamide
CID 51273517
3-(2-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 75897663
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-naphthalen-1-ylacetamide
CID 55457067
4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide
CID 25405027
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 25350189
4-amino-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
CID 120564382
4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 31505126
1-[(3,5-dimethoxyphenyl)methyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55910496

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (CID 55457678) is 2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is COc1cc(OC)cc(C(NC(=O)Cc2ccc(Br)cc2)c2nccn2C)c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The InChIKey is KKKMUOZCAOZXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-25-9-8-23-21(25)20(15-11-17(27-2)13-18(12-15)28-3)24-19(26)10-14-4-6-16(22)7-5-14/h4-9,11-13,20H,10H2,1-3H3,(H,24,26).
What are the key properties of 2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 444.33 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 55457678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).