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

C20H30N4O2 — CID 57429931

IUPAC(E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCCCN(CCn1cnc2cc(/C=C/C(=O)NO)ccc21)CC(C)(C)C
InChIInChI=1S/C20H30N4O2/c1-5-10-23(14-20(2,3)4)11-12-24-15-21-17-13-16(6-8-18(17)24)7-9-19(25)22-26/h6-9,13,15,26H,5,10-12,14H2,1-4H3,(H,22,25)/b9-7+
InChIKeyIGWFCLSNTJQSHF-VQHVLOKHSA-N
MW358.49 g/mol
LogP3.31
Rot. Bonds8

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

(E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 57429931) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID57429931
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name(E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCCCN(CCn1cnc2cc(/C=C/C(=O)NO)ccc21)CC(C)(C)C
InChIInChI=1S/C20H30N4O2/c1-5-10-23(14-20(2,3)4)11-12-24-15-21-17-13-16(6-8-18(17)24)7-9-19(25)22-26/h6-9,13,15,26H,5,10-12,14H2,1-4H3,(H,22,25)/b9-7+
InChIKeyIGWFCLSNTJQSHF-VQHVLOKHSA-N
XLogP3.31
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.31
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

3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610810
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-[[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
(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-[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
3-[2-(5-cyanopentyl)-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610792
(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 (E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 57429931) is (E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is CCCN(CCn1cnc2cc(/C=C/C(=O)NO)ccc21)CC(C)(C)C.
What is the InChIKey of (E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is IGWFCLSNTJQSHF-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-5-10-23(14-20(2,3)4)11-12-24-15-21-17-13-16(6-8-18(17)24)7-9-19(25)22-26/h6-9,13,15,26H,5,10-12,14H2,1-4H3,(H,22,25)/b9-7+.
What are the key properties of (E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 358.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 57429931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).