3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

C21H32N4O2 — CID 76610810

IUPAC3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCCCN(CCn1cnc2cc(C=CC(=O)NO)ccc21)CCC(C)(C)C
InChIInChI=1S/C21H32N4O2/c1-5-11-24(12-10-21(2,3)4)13-14-25-16-22-18-15-17(6-8-19(18)25)7-9-20(26)23-27/h6-9,15-16,27H,5,10-14H2,1-4H3,(H,23,26)
InChIKeyUHIKBYHRFZVLPU-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.70
Rot. Bonds9

About 3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76610810) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID76610810
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCCCN(CCn1cnc2cc(C=CC(=O)NO)ccc21)CCC(C)(C)C
InChIInChI=1S/C21H32N4O2/c1-5-11-24(12-10-21(2,3)4)13-14-25-16-22-18-15-17(6-8-19(18)25)7-9-20(26)23-27/h6-9,15-16,27H,5,10-14H2,1-4H3,(H,23,26)
InChIKeyUHIKBYHRFZVLPU-UHFFFAOYSA-N
XLogP3.70
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.70
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-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429931
3-[1-[2-[butyl(2,2,2-trifluoroethyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76538796
3-[1-[2-[butyl(propan-2-yl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;N-hydroxy-3-[1-[2-[pentyl(propan-2-yl)amino]ethyl]benzimidazol-5-yl]prop-2-enamide
CID 158610730
(E)-N-hydroxy-3-[1-(3-hydroxypropyl)benzimidazol-5-yl]prop-2-enamide
CID 44564880
(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429930
(E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 163940835
(3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine
CID 143424367
3-[2-(5-cyanopentyl)-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610792
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515
(E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 142694659
(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 88934376
3-(1,2-dimethylbenzimidazol-5-yl)-N-hydroxyprop-2-enamide
CID 72969789

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 76610810) is 3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is CCCN(CCn1cnc2cc(C=CC(=O)NO)ccc21)CCC(C)(C)C.
What is the InChIKey of 3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is UHIKBYHRFZVLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-5-11-24(12-10-21(2,3)4)13-14-25-16-22-18-15-17(6-8-19(18)25)7-9-20(26)23-27/h6-9,15-16,27H,5,10-14H2,1-4H3,(H,23,26).
What are the key properties of 3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 372.51 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76610810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).