4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide

C21H20BrN3O2 — CID 31357215

IUPAC4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
SMILESCn1ccnc1[C@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H20BrN3O2/c1-25-14-13-23-21(25)20(16-5-3-2-4-6-16)24-19(27)12-11-18(26)15-7-9-17(22)10-8-15/h2-10,13-14,20H,11-12H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyYFEGHSRWWAKEQL-HXUWFJFHSA-N
MW426.31 g/mol
LogP4.05
Rot. Bonds7

About 4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide

4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide (PubChem CID 31357215) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
PubChem CID31357215
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
SMILESCn1ccnc1[C@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H20BrN3O2/c1-25-14-13-23-21(25)20(16-5-3-2-4-6-16)24-19(27)12-11-18(26)15-7-9-17(22)10-8-15/h2-10,13-14,20H,11-12H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyYFEGHSRWWAKEQL-HXUWFJFHSA-N
XLogP4.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 31505126
2-(4-bromophenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 46512994
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 42937336
4-(2,5-dimethylphenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 25334647
4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 90652611
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 125160043
(2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 25372368
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylpropanamide
CID 52521676
1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea
CID 25356312
N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide
CID 125176121

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide?
The IUPAC name of 4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide (CID 31357215) is 4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide is Cn1ccnc1[C@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide?
The InChIKey is YFEGHSRWWAKEQL-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-25-14-13-23-21(25)20(16-5-3-2-4-6-16)24-19(27)12-11-18(26)15-7-9-17(22)10-8-15/h2-10,13-14,20H,11-12H2,1H3,(H,24,27)/t20-/m1/s1.
What are the key properties of 4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide?
4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide has a molecular weight of 426.31 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide is sourced from PubChem (CID 31357215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).