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

C24H31N3O2 — CID 1047175

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(C)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H31N3O2/c1-23(2,3)16-12-15(13-17(21(16)29)24(4,5)6)20(28)14-27-19-11-9-8-10-18(19)26(7)22(27)25/h8-13,25,29H,14H2,1-7H3/b25-22+
InChIKeySEIVTORZVHMTBH-YYDJUVGSSA-N
MW393.53 g/mol
LogP4.64
Rot. Bonds3

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone (PubChem CID 1047175) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone
PubChem CID1047175
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(C)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H31N3O2/c1-23(2,3)16-12-15(13-17(21(16)29)24(4,5)6)20(28)14-27-19-11-9-8-10-18(19)26(7)22(27)25/h8-13,25,29H,14H2,1-7H3/b25-22+
InChIKeySEIVTORZVHMTBH-YYDJUVGSSA-N
XLogP4.64
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone (CID 1047175) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone is [H]/N=c1\n(C)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone?
The InChIKey is SEIVTORZVHMTBH-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-23(2,3)16-12-15(13-17(21(16)29)24(4,5)6)20(28)14-27-19-11-9-8-10-18(19)26(7)22(27)25/h8-13,25,29H,14H2,1-7H3/b25-22+.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone has a molecular weight of 393.53 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 1047175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).