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

C27H37N3O2 — CID 3751851

IUPAC2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H37N3O2/c1-8-9-14-29-21-12-10-11-13-22(21)30(25(29)28)17-23(31)18-15-19(26(2,3)4)24(32)20(16-18)27(5,6)7/h10-13,15-16,28,32H,8-9,14,17H2,1-7H3/b28-25+
InChIKeyWWLIKMQMTCGMJV-AZPGRJICSA-N
MW435.61 g/mol
LogP5.91
Rot. Bonds6

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

2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 3751851) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID3751851
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H37N3O2/c1-8-9-14-29-21-12-10-11-13-22(21)30(25(29)28)17-23(31)18-15-19(26(2,3)4)24(32)20(16-18)27(5,6)7/h10-13,15-16,28,32H,8-9,14,17H2,1-7H3/b28-25+
InChIKeyWWLIKMQMTCGMJV-AZPGRJICSA-N
XLogP5.91
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3-butyl-2-iminobenzimidazol-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

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 3751851) is 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is [H]/N=c1\n(CCCC)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is WWLIKMQMTCGMJV-AZPGRJICSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-8-9-14-29-21-12-10-11-13-22(21)30(25(29)28)17-23(31)18-15-19(26(2,3)4)24(32)20(16-18)27(5,6)7/h10-13,15-16,28,32H,8-9,14,17H2,1-7H3/b28-25+.
What are the key properties of 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 435.61 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 3751851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).