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 |
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| PubChem CID | 69291148 |
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| Molecular Formula | C32H33Cl2N5O |
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| Molecular Weight | 574.56 g/mol |
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| Exact Mass | 573.21 |
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| IUPAC Name | N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine |
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| SMILES | CC(c1cccc2[nH]c(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc12)N(C)Cc1ccc(Cl)c(Cl)c1 |
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| 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) |
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| InChIKey | XFSZRPZQVWBATA-UHFFFAOYSA-N |
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| XLogP | 9.29 |
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| TPSA | 66.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.56 |
| LogP ≤ 5 | 9.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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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).