2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol

C23H38N2O — CID 130231633

IUPAC2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol
SMILESCN1CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C23H38N2O/c1-22(2,3)17-12-16(21(26)18(13-17)23(4,5)6)14-25-15-24(7)19-10-8-9-11-20(19)25/h12-13,19-20,26H,8-11,14-15H2,1-7H3/t19-,20-/m1/s1
InChIKeyFJFICTPKKYIEGK-WOJBJXKFSA-N
MW358.57 g/mol
LogP5.00
Rot. Bonds2

About 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol

2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol (PubChem CID 130231633) has the molecular formula C23H38N2O and a molecular weight of 358.57 g/mol. Its IUPAC name is 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol
PubChem CID130231633
Molecular FormulaC23H38N2O
Molecular Weight358.57 g/mol
Exact Mass358.30
IUPAC Name2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol
SMILESCN1CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C23H38N2O/c1-22(2,3)17-12-16(21(26)18(13-17)23(4,5)6)14-25-15-24(7)19-10-8-9-11-20(19)25/h12-13,19-20,26H,8-11,14-15H2,1-7H3/t19-,20-/m1/s1
InChIKeyFJFICTPKKYIEGK-WOJBJXKFSA-N
XLogP5.00
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
CID 40501486
2-[[(3aS,7aR)-3-[(5-tert-butyl-2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4-tert-butylphenol
CID 102228826
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol
CID 102028542
2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine
CID 159946240
2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol
CID 132565562
2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol;trichlorocobalt
CID 175919926
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol
CID 139171103
2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol
CID 15474050
cyclohexyl 3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 174669906
ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376196

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol (CID 130231633) is 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol is CN1CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[C@@H]2CCCC[C@H]21.
What is the InChIKey of 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol?
The InChIKey is FJFICTPKKYIEGK-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H38N2O/c1-22(2,3)17-12-16(21(26)18(13-17)23(4,5)6)14-25-15-24(7)19-10-8-9-11-20(19)25/h12-13,19-20,26H,8-11,14-15H2,1-7H3/t19-,20-/m1/s1.
What are the key properties of 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol?
2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol has a molecular weight of 358.57 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 130231633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).