N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine

C33H35N5O — CID 69287732

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine
SMILESCC(c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)[nH]c2c1)N1CCc2ccccc2C1
InChIInChI=1S/C33H35N5O/c1-22(38-19-17-23-10-5-6-11-25(23)21-38)24-15-16-27-29(20-24)37-32(35-27)36-28-13-9-18-34-31(28)39-30-14-8-7-12-26(30)33(2,3)4/h5-16,18,20,22H,17,19,21H2,1-4H3,(H2,35,36,37)
InChIKeyIOBFBSFDRICTIC-UHFFFAOYSA-N
MW517.68 g/mol
LogP7.91
Rot. Bonds6

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine (PubChem CID 69287732) has the molecular formula C33H35N5O and a molecular weight of 517.68 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine
PubChem CID69287732
Molecular FormulaC33H35N5O
Molecular Weight517.68 g/mol
Exact Mass517.28
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine
SMILESCC(c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)[nH]c2c1)N1CCc2ccccc2C1
InChIInChI=1S/C33H35N5O/c1-22(38-19-17-23-10-5-6-11-25(23)21-38)24-15-16-27-29(20-24)37-32(35-27)36-28-13-9-18-34-31(28)39-30-14-8-7-12-26(30)33(2,3)4/h5-16,18,20,22H,17,19,21H2,1-4H3,(H2,35,36,37)
InChIKeyIOBFBSFDRICTIC-UHFFFAOYSA-N
XLogP7.91
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine (CID 69287732) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine is CC(c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)[nH]c2c1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine?
The InChIKey is IOBFBSFDRICTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O/c1-22(38-19-17-23-10-5-6-11-25(23)21-38)24-15-16-27-29(20-24)37-32(35-27)36-28-13-9-18-34-31(28)39-30-14-8-7-12-26(30)33(2,3)4/h5-16,18,20,22H,17,19,21H2,1-4H3,(H2,35,36,37).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine has a molecular weight of 517.68 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 69287732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).