1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone

C30H42N4O2 — CID 1047178

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone
SMILES[H]/N=c1\n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H42N4O2/c1-29(2,3)22-18-21(19-23(27(22)36)30(4,5)6)26(35)20-34-25-13-9-8-12-24(25)33(28(34)31)17-16-32-14-10-7-11-15-32/h8-9,12-13,18-19,31,36H,7,10-11,14-17,20H2,1-6H3/b31-28+
InChIKeyAVEDPTZUFCVDIR-CCFHIKDMSA-N
MW490.69 g/mol
LogP5.59
Rot. Bonds6

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone (PubChem CID 1047178) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone
PubChem CID1047178
Molecular FormulaC30H42N4O2
Molecular Weight490.69 g/mol
Exact Mass490.33
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone
SMILES[H]/N=c1\n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H42N4O2/c1-29(2,3)22-18-21(19-23(27(22)36)30(4,5)6)26(35)20-34-25-13-9-8-12-24(25)33(28(34)31)17-16-32-14-10-7-11-15-32/h8-9,12-13,18-19,31,36H,7,10-11,14-17,20H2,1-6H3/b31-28+
InChIKeyAVEDPTZUFCVDIR-CCFHIKDMSA-N
XLogP5.59
TPSA74.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone (CID 1047178) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone is [H]/N=c1\n(CCN2CCCCC2)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-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone?
The InChIKey is AVEDPTZUFCVDIR-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H42N4O2/c1-29(2,3)22-18-21(19-23(27(22)36)30(4,5)6)26(35)20-34-25-13-9-8-12-24(25)33(28(34)31)17-16-32-14-10-7-11-15-32/h8-9,12-13,18-19,31,36H,7,10-11,14-17,20H2,1-6H3/b31-28+.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone has a molecular weight of 490.69 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 1047178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).