2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine

C29H30N6O — CID 24788408

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine
SMILESCc1ccc(Nc2cccc3[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C29H30N6O/c1-18-12-13-22(14-23(18)28-30-15-26(32-28)21-8-5-4-6-9-21)31-24-10-7-11-25-27(24)34-29(33-25)35-16-19(2)36-20(3)17-35/h4-15,19-20,31H,16-17H2,1-3H3,(H,30,32)(H,33,34)/t19-,20+
InChIKeyJIXSMZADNVOHSR-BGYRXZFFSA-N
MW478.60 g/mol
LogP6.29
Rot. Bonds5

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine (PubChem CID 24788408) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine
PubChem CID24788408
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine
SMILESCc1ccc(Nc2cccc3[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C29H30N6O/c1-18-12-13-22(14-23(18)28-30-15-26(32-28)21-8-5-4-6-9-21)31-24-10-7-11-25-27(24)34-29(33-25)35-16-19(2)36-20(3)17-35/h4-15,19-20,31H,16-17H2,1-3H3,(H,30,32)(H,33,34)/t19-,20+
InChIKeyJIXSMZADNVOHSR-BGYRXZFFSA-N
XLogP6.29
TPSA81.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine (CID 24788408) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine is Cc1ccc(Nc2cccc3[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc23)cc1-c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine?
The InChIKey is JIXSMZADNVOHSR-BGYRXZFFSA-N. The full InChI is InChI=1S/C29H30N6O/c1-18-12-13-22(14-23(18)28-30-15-26(32-28)21-8-5-4-6-9-21)31-24-10-7-11-25-27(24)34-29(33-25)35-16-19(2)36-20(3)17-35/h4-15,19-20,31H,16-17H2,1-3H3,(H,30,32)(H,33,34)/t19-,20+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine has a molecular weight of 478.60 g/mol, XLogP of 6.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine is sourced from PubChem (CID 24788408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).