2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C29H39N3O2 — CID 59016242

IUPAC2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILES[H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(CCC)n1Cc1ccccc1
InChIInChI=1S/C29H39N3O2/c1-8-12-22-18-31(27(30)32(22)17-20-13-10-9-11-14-20)19-25(33)21-15-23(28(2,3)4)26(34)24(16-21)29(5,6)7/h9-11,13-16,18,30,34H,8,12,17,19H2,1-7H3/b30-27-
InChIKeyHBVFHIBHFGDPLV-IKPAITLHSA-N
MW461.65 g/mol
LogP5.95
Rot. Bonds7

About 2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 59016242) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID59016242
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILES[H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(CCC)n1Cc1ccccc1
InChIInChI=1S/C29H39N3O2/c1-8-12-22-18-31(27(30)32(22)17-20-13-10-9-11-14-20)19-25(33)21-15-23(28(2,3)4)26(34)24(16-21)29(5,6)7/h9-11,13-16,18,30,34H,8,12,17,19H2,1-7H3/b30-27-
InChIKeyHBVFHIBHFGDPLV-IKPAITLHSA-N
XLogP5.95
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 59016242) is 2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is [H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(CCC)n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is HBVFHIBHFGDPLV-IKPAITLHSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-8-12-22-18-31(27(30)32(22)17-20-13-10-9-11-14-20)19-25(33)21-15-23(28(2,3)4)26(34)24(16-21)29(5,6)7/h9-11,13-16,18,30,34H,8,12,17,19H2,1-7H3/b30-27-.
What are the key properties of 2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 461.65 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-imino-4-propylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 59016242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).