N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide

C23H24N4O3 — CID 651279

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H24N4O3/c28-21(24-14-13-20-25-18-10-5-6-11-19(18)26-20)12-2-1-7-15-27-22(29)16-8-3-4-9-17(16)23(27)30/h3-6,8-11H,1-2,7,12-15H2,(H,24,28)(H,25,26)
InChIKeyJKETZAPTOZAYCV-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.08
Rot. Bonds9

About N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 651279) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
PubChem CID651279
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H24N4O3/c28-21(24-14-13-20-25-18-10-5-6-11-19(18)26-20)12-2-1-7-15-27-22(29)16-8-3-4-9-17(16)23(27)30/h3-6,8-11H,1-2,7,12-15H2,(H,24,28)(H,25,26)
InChIKeyJKETZAPTOZAYCV-UHFFFAOYSA-N
XLogP3.08
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide (CID 651279) is N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide is O=C(CCCCCN1C(=O)c2ccccc2C1=O)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?
The InChIKey is JKETZAPTOZAYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c28-21(24-14-13-20-25-18-10-5-6-11-19(18)26-20)12-2-1-7-15-27-22(29)16-8-3-4-9-17(16)23(27)30/h3-6,8-11H,1-2,7,12-15H2,(H,24,28)(H,25,26).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 404.47 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 651279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).