1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone

C32H39N3O3 — CID 25067445

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone
SMILESCC(C)(C)c1cc(C(=O)Cn2c(NCCCO)nc3ccc(-c4ccccc4)cc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H39N3O3/c1-31(2,3)24-17-23(18-25(29(24)38)32(4,5)6)28(37)20-35-27-19-22(21-11-8-7-9-12-21)13-14-26(27)34-30(35)33-15-10-16-36/h7-9,11-14,17-19,36,38H,10,15-16,20H2,1-6H3,(H,33,34)
InChIKeySCDSFTUJVQFLHO-UHFFFAOYSA-N
MW513.68 g/mol
LogP6.68
Rot. Bonds8

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone (PubChem CID 25067445) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone
PubChem CID25067445
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone
SMILESCC(C)(C)c1cc(C(=O)Cn2c(NCCCO)nc3ccc(-c4ccccc4)cc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H39N3O3/c1-31(2,3)24-17-23(18-25(29(24)38)32(4,5)6)28(37)20-35-27-19-22(21-11-8-7-9-12-21)13-14-26(27)34-30(35)33-15-10-16-36/h7-9,11-14,17-19,36,38H,10,15-16,20H2,1-6H3,(H,33,34)
InChIKeySCDSFTUJVQFLHO-UHFFFAOYSA-N
XLogP6.68
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone (CID 25067445) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone is CC(C)(C)c1cc(C(=O)Cn2c(NCCCO)nc3ccc(-c4ccccc4)cc32)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone?
The InChIKey is SCDSFTUJVQFLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-31(2,3)24-17-23(18-25(29(24)38)32(4,5)6)28(37)20-35-27-19-22(21-11-8-7-9-12-21)13-14-26(27)34-30(35)33-15-10-16-36/h7-9,11-14,17-19,36,38H,10,15-16,20H2,1-6H3,(H,33,34).
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone has a molecular weight of 513.68 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 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-(3-hydroxypropylamino)-6-phenylbenzimidazol-1-yl]ethanone is sourced from PubChem (CID 25067445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).