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

C24H29ClN4O2 — CID 44564678

IUPAC(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIInChI=1S/C24H28N4O2.ClH/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27;/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29);1H/b13-10+;
InChIKeyAIKJJBINAAIREY-RSGUCCNWSA-N
MW440.98 g/mol
LogP3.86
Rot. Bonds8

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

(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride (PubChem CID 44564678) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride
PubChem CID44564678
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Name(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIInChI=1S/C24H28N4O2.ClH/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27;/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29);1H/b13-10+;
InChIKeyAIKJJBINAAIREY-RSGUCCNWSA-N
XLogP3.86
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 53.86
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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Related Compounds

(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11452842
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyridin-3-ylethyl)benzimidazol-5-yl]prop-2-enamide
CID 11750273
(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 89061370
(E)-N-hydroxy-3-[1-(3-imidazol-1-ylpropyl)-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enamide
CID 11235378
N-hydroxy-3-[1-(3-imidazol-1-ylpropyl)-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enamide
CID 72762799
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515
(E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 11751988
(E)-N-hydroxy-3-[1-(2-methylpropyl)-2-(4-phenylbutyl)benzimidazol-5-yl]prop-2-enamide
CID 58816194
(E)-N-hydroxy-3-[1-methyl-2-(3-phenylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11186705
(E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 58816189
N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide
CID 72757507
(E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide
CID 118116502

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride (CID 44564678) is (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride?
The InChIKey is AIKJJBINAAIREY-RSGUCCNWSA-N. The full InChI is InChI=1S/C24H28N4O2.ClH/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27;/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29);1H/b13-10+;.
What are the key properties of (E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride?
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride has a molecular weight of 440.98 g/mol, XLogP of 3.86, 8 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-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 44564678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).