(E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide

C24H30N4O2 — CID 6918876

IUPAC(E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCCN(CC)CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C24H30N4O2/c1-3-27(4-2)16-17-28-22-13-10-20(12-15-24(29)26-30)18-21(22)25-23(28)14-11-19-8-6-5-7-9-19/h5-10,12-13,15,18,30H,3-4,11,14,16-17H2,1-2H3,(H,26,29)/b15-12+
InChIKeyFFXUDLUXUIJFSS-NTCAYCPXSA-N
MW406.53 g/mol
LogP3.68
Rot. Bonds10

About (E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 6918876) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID6918876
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCCN(CC)CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C24H30N4O2/c1-3-27(4-2)16-17-28-22-13-10-20(12-15-24(29)26-30)18-21(22)25-23(28)14-11-19-8-6-5-7-9-19/h5-10,12-13,15,18,30H,3-4,11,14,16-17H2,1-2H3,(H,26,29)/b15-12+
InChIKeyFFXUDLUXUIJFSS-NTCAYCPXSA-N
XLogP3.68
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 6918876) is (E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide is CCN(CC)CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21.
What is the InChIKey of (E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is FFXUDLUXUIJFSS-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-3-27(4-2)16-17-28-22-13-10-20(12-15-24(29)26-30)18-21(22)25-23(28)14-11-19-8-6-5-7-9-19/h5-10,12-13,15,18,30H,3-4,11,14,16-17H2,1-2H3,(H,26,29)/b15-12+.
What are the key properties of (E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 406.53 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(diethylamino)ethyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 6918876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).