N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine

C32H33Cl2N5O — CID 69291148

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine (PubChem CID 69291148) has the molecular formula C32H33Cl2N5O and a molecular weight of 574.56 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine
• PubChem CID: 69291148
• Molecular Formula: C32H33Cl2N5O
• Molecular Weight: 574.56 g/mol
• Exact Mass: 573.21
• IUPAC Name: N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine
• SMILES: CC(c1cccc2[nH]c(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc12)N(C)Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C32H33Cl2N5O/c1-20(39(5)19-21-15-16-24(33)25(34)18-21)22-10-8-12-26-29(22)38-31(36-26)37-27-13-9-17-35-30(27)40-28-14-7-6-11-23(28)32(2,3)4/h6-18,20H,19H2,1-5H3,(H2,36,37,38)
• InChIKey: XFSZRPZQVWBATA-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine?

The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine (CID 69291148) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine.

What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine?

The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine is CC(c1cccc2[nH]c(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc12)N(C)Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine?

The InChIKey is XFSZRPZQVWBATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O/c1-20(39(5)19-21-15-16-24(33)25(34)18-21)22-10-8-12-26-29(22)38-31(36-26)37-27-13-9-17-35-30(27)40-28-14-7-6-11-23(28)32(2,3)4/h6-18,20H,19H2,1-5H3,(H2,36,37,38).

What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine?

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine has a molecular weight of 574.56 g/mol, XLogP of 9.29, 8 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]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 69291148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).