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

C30H35N3O2 — CID 2858875

IUPAC2-(3-benzyl-2-iminobenzimidazol-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)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C30H35N3O2/c1-29(2,3)22-16-21(17-23(27(22)35)30(4,5)6)26(34)19-33-25-15-11-10-14-24(25)32(28(33)31)18-20-12-8-7-9-13-20/h7-17,31,35H,18-19H2,1-6H3/b31-28-
InChIKeyWIIISYUXFGTPHY-PNOGMODKSA-N
MW469.63 g/mol
LogP6.15
Rot. Bonds5

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

2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 2858875) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID2858875
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-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)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C30H35N3O2/c1-29(2,3)22-16-21(17-23(27(22)35)30(4,5)6)26(34)19-33-25-15-11-10-14-24(25)32(28(33)31)18-20-12-8-7-9-13-20/h7-17,31,35H,18-19H2,1-6H3/b31-28-
InChIKeyWIIISYUXFGTPHY-PNOGMODKSA-N
XLogP6.15
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.15
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-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 2858875) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-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)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is WIIISYUXFGTPHY-PNOGMODKSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-29(2,3)22-16-21(17-23(27(22)35)30(4,5)6)26(34)19-33-25-15-11-10-14-24(25)32(28(33)31)18-20-12-8-7-9-13-20/h7-17,31,35H,18-19H2,1-6H3/b31-28-.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 469.63 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 2858875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).