(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide

C25H30N4O2 — CID 11452842

IUPAC(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCN1CCCC1)NO
InChIInChI=1S/C25H30N4O2/c30-25(27-31)14-11-21-9-12-23-22(19-21)26-24(13-10-20-7-2-1-3-8-20)29(23)18-6-17-28-15-4-5-16-28/h1-3,7-9,11-12,14,19,31H,4-6,10,13,15-18H2,(H,27,30)/b14-11+
InChIKeyLVLUMZOFEFJVAS-SDNWHVSQSA-N
MW418.54 g/mol
LogP3.83
Rot. Bonds9

About (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide (PubChem CID 11452842) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide
PubChem CID11452842
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCN1CCCC1)NO
InChIInChI=1S/C25H30N4O2/c30-25(27-31)14-11-21-9-12-23-22(19-21)26-24(13-10-20-7-2-1-3-8-20)29(23)18-6-17-28-15-4-5-16-28/h1-3,7-9,11-12,14,19,31H,4-6,10,13,15-18H2,(H,27,30)/b14-11+
InChIKeyLVLUMZOFEFJVAS-SDNWHVSQSA-N
XLogP3.83
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.83
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)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide (CID 11452842) is (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCN1CCCC1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide?
The InChIKey is LVLUMZOFEFJVAS-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H30N4O2/c30-25(27-31)14-11-21-9-12-23-22(19-21)26-24(13-10-20-7-2-1-3-8-20)29(23)18-6-17-28-15-4-5-16-28/h1-3,7-9,11-12,14,19,31H,4-6,10,13,15-18H2,(H,27,30)/b14-11+.
What are the key properties of (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide has a molecular weight of 418.54 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 11452842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).