2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C27H42BrN3O3 — CID 173495122

IUPAC2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCCC(CC)CCn1cc(CO)n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1=NBr
InChIInChI=1S/C27H42BrN3O3/c1-9-18(10-2)11-12-30-15-20(17-32)31(25(30)29-28)16-23(33)19-13-21(26(3,4)5)24(34)22(14-19)27(6,7)8/h13-15,18,32,34H,9-12,16-17H2,1-8H3
InChIKeyQOXVAGCOQQHAKL-UHFFFAOYSA-N
MW536.56 g/mol
LogP6.00
Rot. Bonds9

About 2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 173495122) has the molecular formula C27H42BrN3O3 and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID173495122
Molecular FormulaC27H42BrN3O3
Molecular Weight536.56 g/mol
Exact Mass535.24
IUPAC Name2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCCC(CC)CCn1cc(CO)n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1=NBr
InChIInChI=1S/C27H42BrN3O3/c1-9-18(10-2)11-12-30-15-20(17-32)31(25(30)29-28)16-23(33)19-13-21(26(3,4)5)24(34)22(14-19)27(6,7)8/h13-15,18,32,34H,9-12,16-17H2,1-8H3
InChIKeyQOXVAGCOQQHAKL-UHFFFAOYSA-N
XLogP6.00
TPSA79.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone
CID 59016266
2-(3-benzyl-2-bromoimino-4-methylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173495068
2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486335
2-(2-bromoimino-3-hydroxy-3-phenyl-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486303
2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 59016242
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone
CID 2187630
methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate
CID 22871027
2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486254
2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486217
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
CID 44889171

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 173495122) is 2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CCC(CC)CCn1cc(CO)n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1=NBr.
What is the InChIKey of 2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is QOXVAGCOQQHAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42BrN3O3/c1-9-18(10-2)11-12-30-15-20(17-32)31(25(30)29-28)16-23(33)19-13-21(26(3,4)5)24(34)22(14-19)27(6,7)8/h13-15,18,32,34H,9-12,16-17H2,1-8H3.
What are the key properties of 2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 536.56 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromoimino-3-(3-ethylpentyl)-5-(hydroxymethyl)imidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 173495122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).