2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine

C25H26Cl2N4O — CID 58896465

IUPAC2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine
SMILESCOc1cc(Cl)cc(C)c1Nc1nc2cccc(N(c3ccc(Cl)cc3)C(C)C)c2n1C
InChIInChI=1S/C25H26Cl2N4O/c1-15(2)31(19-11-9-17(26)10-12-19)21-8-6-7-20-24(21)30(4)25(28-20)29-23-16(3)13-18(27)14-22(23)32-5/h6-15H,1-5H3,(H,28,29)
InChIKeyKOQAHKBKLUSEJG-UHFFFAOYSA-N
MW469.42 g/mol
LogP7.49
Rot. Bonds6

About 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine

2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine (PubChem CID 58896465) has the molecular formula C25H26Cl2N4O and a molecular weight of 469.42 g/mol. Its IUPAC name is 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine
PubChem CID58896465
Molecular FormulaC25H26Cl2N4O
Molecular Weight469.42 g/mol
Exact Mass468.15
IUPAC Name2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine
SMILESCOc1cc(Cl)cc(C)c1Nc1nc2cccc(N(c3ccc(Cl)cc3)C(C)C)c2n1C
InChIInChI=1S/C25H26Cl2N4O/c1-15(2)31(19-11-9-17(26)10-12-19)21-8-6-7-20-24(21)30(4)25(28-20)29-23-16(3)13-18(27)14-22(23)32-5/h6-15H,1-5H3,(H,28,29)
InChIKeyKOQAHKBKLUSEJG-UHFFFAOYSA-N
XLogP7.49
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine (CID 58896465) is 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine is COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(c3ccc(Cl)cc3)C(C)C)c2n1C.
What is the InChIKey of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine?
The InChIKey is KOQAHKBKLUSEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O/c1-15(2)31(19-11-9-17(26)10-12-19)21-8-6-7-20-24(21)30(4)25(28-20)29-23-16(3)13-18(27)14-22(23)32-5/h6-15H,1-5H3,(H,28,29).
What are the key properties of 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine?
2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine has a molecular weight of 469.42 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine is sourced from PubChem (CID 58896465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).