4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one

C20H19N5O — CID 138676470

IUPAC4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one
SMILESO=C1CCC(N(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H19N5O/c26-14-11-9-13(10-12-14)25(19-21-15-5-1-2-6-16(15)22-19)20-23-17-7-3-4-8-18(17)24-20/h1-8,13H,9-12H2,(H,21,22)(H,23,24)
InChIKeyBLSCHGHHQGQDPU-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.09
Rot. Bonds3

About 4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one

4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one (PubChem CID 138676470) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one
PubChem CID138676470
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one
SMILESO=C1CCC(N(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H19N5O/c26-14-11-9-13(10-12-14)25(19-21-15-5-1-2-6-16(15)22-19)20-23-17-7-3-4-8-18(17)24-20/h1-8,13H,9-12H2,(H,21,22)(H,23,24)
InChIKeyBLSCHGHHQGQDPU-UHFFFAOYSA-N
XLogP4.09
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one?
The IUPAC name of 4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one (CID 138676470) is 4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one.
What is the SMILES notation for 4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one?
The canonical SMILES for 4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one is O=C1CCC(N(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one?
The InChIKey is BLSCHGHHQGQDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c26-14-11-9-13(10-12-14)25(19-21-15-5-1-2-6-16(15)22-19)20-23-17-7-3-4-8-18(17)24-20/h1-8,13H,9-12H2,(H,21,22)(H,23,24).
What are the key properties of 4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one?
4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one has a molecular weight of 345.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1H-benzimidazol-2-yl)amino]cyclohexan-1-one is sourced from PubChem (CID 138676470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).