(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

C17H22F2N4O2 — CID 88934376

IUPAC(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCN(C)CCn1c(CC(C)(F)F)nc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C17H22F2N4O2/c1-17(18,19)11-15-20-13-10-12(5-7-16(24)21-25)4-6-14(13)23(15)9-8-22(2)3/h4-7,10,25H,8-9,11H2,1-3H3,(H,21,24)/b7-5+
InChIKeyVXPCKKVVBBILLG-FNORWQNLSA-N
MW352.39 g/mol
LogP2.31
Rot. Bonds7

About (E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 88934376) has the molecular formula C17H22F2N4O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID88934376
Molecular FormulaC17H22F2N4O2
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCN(C)CCn1c(CC(C)(F)F)nc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C17H22F2N4O2/c1-17(18,19)11-15-20-13-10-12(5-7-16(24)21-25)4-6-14(13)23(15)9-8-22(2)3/h4-7,10,25H,8-9,11H2,1-3H3,(H,21,24)/b7-5+
InChIKeyVXPCKKVVBBILLG-FNORWQNLSA-N
XLogP2.31
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.31
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)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429930
3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 73231663
(E)-3-[1-[2-(dimethylamino)ethyl]-2-(2-phenylcyclopropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 53363796
(E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 142694659
N-hydroxy-3-[2-(2-methylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enamide
CID 73231737
(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 89061370
3-[2-(5-cyanopentyl)-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610792
3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 85422002
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515
(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide
CID 143019451
(E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)
CID 53364054
3-(1,2-dimethylbenzimidazol-5-yl)-N-hydroxyprop-2-enamide
CID 72969789

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 88934376) is (E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is CN(C)CCn1c(CC(C)(F)F)nc2cc(/C=C/C(=O)NO)ccc21.
What is the InChIKey of (E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is VXPCKKVVBBILLG-FNORWQNLSA-N. The full InChI is InChI=1S/C17H22F2N4O2/c1-17(18,19)11-15-20-13-10-12(5-7-16(24)21-25)4-6-14(13)23(15)9-8-22(2)3/h4-7,10,25H,8-9,11H2,1-3H3,(H,21,24)/b7-5+.
What are the key properties of (E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 352.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 88934376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).