N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide

C21H20N4O3 — CID 3091491

IUPACN-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(O)c(-c2nc3ccc(NC(=O)C(=C)C)cc3[nH]2)c1
InChIInChI=1S/C21H20N4O3/c1-11(2)20(27)22-13-6-8-18(26)15(9-13)19-24-16-7-5-14(10-17(16)25-19)23-21(28)12(3)4/h5-10,26H,1,3H2,2,4H3,(H,22,27)(H,23,28)(H,24,25)
InChIKeyVIIGOQCZZWDZHV-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.96
Rot. Bonds5

About N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide

N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 3091491) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide
PubChem CID3091491
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(O)c(-c2nc3ccc(NC(=O)C(=C)C)cc3[nH]2)c1
InChIInChI=1S/C21H20N4O3/c1-11(2)20(27)22-13-6-8-18(26)15(9-13)19-24-16-7-5-14(10-17(16)25-19)23-21(28)12(3)4/h5-10,26H,1,3H2,2,4H3,(H,22,27)(H,23,28)(H,24,25)
InChIKeyVIIGOQCZZWDZHV-UHFFFAOYSA-N
XLogP3.96
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide
CID 4105919
N-[2-(2-bromophenyl)-3H-benzimidazol-5-yl]-2-methoxyprop-2-enamide
CID 174278444
N-[2-(3,5-diacetamidophenyl)-3H-benzimidazol-5-yl]acetamide
CID 1136428
N-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]acetamide
CID 10000153
N-[2-[2-[6-(2,2-dimethylpropanoylamino)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide
CID 10413942
4-amino-N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]benzamide
CID 1160309
(2Z)-3-chloro-5-methyl-2-prop-1-en-2-yl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)hexa-2,4-dienamide
CID 174278382
N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide
CID 135916149
2-[6-[2-(2-hydroxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol
CID 159684416
N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]pyridine-4-carboxamide
CID 47066056
N-(6-aminoacridin-3-yl)-2-methylprop-2-enamide
CID 102477070
4-chloro-2-(6-methoxy-1H-benzimidazol-2-yl)phenol
CID 135905264

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide (CID 3091491) is N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(O)c(-c2nc3ccc(NC(=O)C(=C)C)cc3[nH]2)c1.
What is the InChIKey of N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is VIIGOQCZZWDZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-11(2)20(27)22-13-6-8-18(26)15(9-13)19-24-16-7-5-14(10-17(16)25-19)23-21(28)12(3)4/h5-10,26H,1,3H2,2,4H3,(H,22,27)(H,23,28)(H,24,25).
What are the key properties of N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide?
N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 376.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 3091491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).