4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide

C22H22BrN3O3 — CID 31505126

IUPAC4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
SMILESCOc1cccc([C@@H](NC(=O)CCC(=O)c2ccc(Br)cc2)c2nccn2C)c1
InChIInChI=1S/C22H22BrN3O3/c1-26-13-12-24-22(26)21(16-4-3-5-18(14-16)29-2)25-20(28)11-10-19(27)15-6-8-17(23)9-7-15/h3-9,12-14,21H,10-11H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyCFGBZOBALBHDCD-OAQYLSRUSA-N
MW456.34 g/mol
LogP4.06
Rot. Bonds8

About 4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide

4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide (PubChem CID 31505126) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
PubChem CID31505126
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
SMILESCOc1cccc([C@@H](NC(=O)CCC(=O)c2ccc(Br)cc2)c2nccn2C)c1
InChIInChI=1S/C22H22BrN3O3/c1-26-13-12-24-22(26)21(16-4-3-5-18(14-16)29-2)25-20(28)11-10-19(27)15-6-8-17(23)9-7-15/h3-9,12-14,21H,10-11H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyCFGBZOBALBHDCD-OAQYLSRUSA-N
XLogP4.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 31357215
3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269269
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
N-[3-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55533026
2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 55457678
3-indol-1-yl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51334347
3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269278
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 25350189
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 55453555
2-(2-chlorophenoxy)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40795395
2-(2-chloro-6-fluorophenyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40797865
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfinylmethyl)benzamide
CID 134024613

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide (CID 31505126) is 4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide is COc1cccc([C@@H](NC(=O)CCC(=O)c2ccc(Br)cc2)c2nccn2C)c1.
What is the InChIKey of 4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide?
The InChIKey is CFGBZOBALBHDCD-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-26-13-12-24-22(26)21(16-4-3-5-18(14-16)29-2)25-20(28)11-10-19(27)15-6-8-17(23)9-7-15/h3-9,12-14,21H,10-11H2,1-2H3,(H,25,28)/t21-/m1/s1.
What are the key properties of 4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide?
4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide has a molecular weight of 456.34 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide is sourced from PubChem (CID 31505126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).