N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine

C37H36N4O3 — CID 69291692

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine
SMILESCC(OCc1ccc(Oc2ccccc2)cc1)c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)[nH]c2c1
InChIInChI=1S/C37H36N4O3/c1-25(42-24-26-16-19-29(20-17-26)43-28-11-6-5-7-12-28)27-18-21-31-33(23-27)41-36(39-31)40-32-14-10-22-38-35(32)44-34-15-9-8-13-30(34)37(2,3)4/h5-23,25H,24H2,1-4H3,(H2,39,40,41)
InChIKeyQNMHNDBISKBTJN-UHFFFAOYSA-N
MW584.72 g/mol
LogP9.86
Rot. Bonds10

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine (PubChem CID 69291692) has the molecular formula C37H36N4O3 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine
PubChem CID69291692
Molecular FormulaC37H36N4O3
Molecular Weight584.72 g/mol
Exact Mass584.28
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine
SMILESCC(OCc1ccc(Oc2ccccc2)cc1)c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)[nH]c2c1
InChIInChI=1S/C37H36N4O3/c1-25(42-24-26-16-19-29(20-17-26)43-28-11-6-5-7-12-28)27-18-21-31-33(23-27)41-36(39-31)40-32-14-10-22-38-35(32)44-34-15-9-8-13-30(34)37(2,3)4/h5-23,25H,24H2,1-4H3,(H2,39,40,41)
InChIKeyQNMHNDBISKBTJN-UHFFFAOYSA-N
XLogP9.86
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine (CID 69291692) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine is CC(OCc1ccc(Oc2ccccc2)cc1)c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)[nH]c2c1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine?
The InChIKey is QNMHNDBISKBTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O3/c1-25(42-24-26-16-19-29(20-17-26)43-28-11-6-5-7-12-28)27-18-21-31-33(23-27)41-36(39-31)40-32-14-10-22-38-35(32)44-34-15-9-8-13-30(34)37(2,3)4/h5-23,25H,24H2,1-4H3,(H2,39,40,41).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine has a molecular weight of 584.72 g/mol, XLogP of 9.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 69291692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).