3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide

C18H17N3O2 — CID 75030713

IUPAC3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc(CCc2nc3ccccc3[nH]2)cc1)NO
InChIInChI=1S/C18H17N3O2/c22-18(21-23)12-10-14-7-5-13(6-8-14)9-11-17-19-15-3-1-2-4-16(15)20-17/h1-8,10,12,23H,9,11H2,(H,19,20)(H,21,22)
InChIKeyDCAUPPKKNBUTSW-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.87
Rot. Bonds5

About 3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide

3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 75030713) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID75030713
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc(CCc2nc3ccccc3[nH]2)cc1)NO
InChIInChI=1S/C18H17N3O2/c22-18(21-23)12-10-14-7-5-13(6-8-14)9-11-17-19-15-3-1-2-4-16(15)20-17/h1-8,10,12,23H,9,11H2,(H,19,20)(H,21,22)
InChIKeyDCAUPPKKNBUTSW-UHFFFAOYSA-N
XLogP2.87
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[4-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide
CID 58740829
(E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide
CID 31296407
(E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58740717
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46290552
(E)-3-[1-[2-(1H-benzimidazol-2-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613625
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1083517
(E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
CID 160812157
(E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 162327337
ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate
CID 46382279
4-[2-(1H-benzimidazol-2-yl)ethyl]-N-cyclohexylbenzamide
CID 50789505
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(2-fluorophenyl)urea
CID 46382289
(E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
CID 158843175

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide (CID 75030713) is 3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide is O=C(C=Cc1ccc(CCc2nc3ccccc3[nH]2)cc1)NO.
What is the InChIKey of 3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is DCAUPPKKNBUTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c22-18(21-23)12-10-14-7-5-13(6-8-14)9-11-17-19-15-3-1-2-4-16(15)20-17/h1-8,10,12,23H,9,11H2,(H,19,20)(H,21,22).
What are the key properties of 3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide?
3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 307.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 75030713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).