6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine

C31H33N5O — CID 69293022

IUPAC6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine
SMILESCC(NCc1ccccc1)c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)[nH]c2c1
InChIInChI=1S/C31H33N5O/c1-21(33-20-22-11-6-5-7-12-22)23-16-17-25-27(19-23)36-30(34-25)35-26-14-10-18-32-29(26)37-28-15-9-8-13-24(28)31(2,3)4/h5-19,21,33H,20H2,1-4H3,(H2,34,35,36)
InChIKeyGXSIBTRSXMWDPC-UHFFFAOYSA-N
MW491.64 g/mol
LogP7.64
Rot. Bonds8

About 6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine

6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine (PubChem CID 69293022) has the molecular formula C31H33N5O and a molecular weight of 491.64 g/mol. Its IUPAC name is 6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine
PubChem CID69293022
Molecular FormulaC31H33N5O
Molecular Weight491.64 g/mol
Exact Mass491.27
IUPAC Name6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine
SMILESCC(NCc1ccccc1)c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)[nH]c2c1
InChIInChI=1S/C31H33N5O/c1-21(33-20-22-11-6-5-7-12-22)23-16-17-25-27(19-23)36-30(34-25)35-26-14-10-18-32-29(26)37-28-15-9-8-13-24(28)31(2,3)4/h5-19,21,33H,20H2,1-4H3,(H2,34,35,36)
InChIKeyGXSIBTRSXMWDPC-UHFFFAOYSA-N
XLogP7.64
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine
CID 69287717
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine
CID 69291692
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine
CID 11337855
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(3-chlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine
CID 69289326
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine
CID 69287732
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 69292411
N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide
CID 69291683
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11408561
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine
CID 69291148
2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-(2,2-dimethylpropyl)-1H-benzimidazole-4-carboxamide
CID 69289316
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(1-methoxyethyl)-1,3-benzothiazol-2-amine
CID 59841244
6-tert-butyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine
CID 11441710

Frequently Asked Questions

What is the IUPAC name of 6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine (CID 69293022) is 6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine is CC(NCc1ccccc1)c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)[nH]c2c1.
What is the InChIKey of 6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine?
The InChIKey is GXSIBTRSXMWDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O/c1-21(33-20-22-11-6-5-7-12-22)23-16-17-25-27(19-23)36-30(34-25)35-26-14-10-18-32-29(26)37-28-15-9-8-13-24(28)31(2,3)4/h5-19,21,33H,20H2,1-4H3,(H2,34,35,36).
What are the key properties of 6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine?
6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine has a molecular weight of 491.64 g/mol, XLogP of 7.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 69293022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).