N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide

C17H15N3O2 — CID 135916149

IUPACN-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(O)c(C2=NC3C=CC=CC3=N2)c1
InChIInChI=1S/C17H15N3O2/c1-10(2)17(22)18-11-7-8-15(21)12(9-11)16-19-13-5-3-4-6-14(13)20-16/h3-9,13,21H,1H2,2H3,(H,18,22)
InChIKeyZYZKDBDZOKMARF-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.60
Rot. Bonds3

About N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide

N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide (PubChem CID 135916149) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide
PubChem CID135916149
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC NameN-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(O)c(C2=NC3C=CC=CC3=N2)c1
InChIInChI=1S/C17H15N3O2/c1-10(2)17(22)18-11-7-8-15(21)12(9-11)16-19-13-5-3-4-6-14(13)20-16/h3-9,13,21H,1H2,2H3,(H,18,22)
InChIKeyZYZKDBDZOKMARF-UHFFFAOYSA-N
XLogP2.60
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
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-[4-hydroxy-3-[6-(2-methylprop-2-enoylamino)-1H-benzimidazol-2-yl]phenyl]-2-methylprop-2-enamide
CID 3091491
N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
N-(4-benzoyl-3-hydroxyphenyl)-2-methylprop-2-enamide
CID 139798342
N-(6-aminoacridin-3-yl)-2-methylprop-2-enamide
CID 102477070
[3-(2-methylprop-2-enoylamino)phenyl]azanium
CID 140585857
2-methyl-N-(2-methyl-4-pyridinyl)prop-2-enamide
CID 174936648
N-(3-anilinophenyl)-2-methylprop-2-enamide
CID 67511613
2-methyl-N-(6-sulfamoyl-3-pyridinyl)prop-2-enamide
CID 89171115
2-methyl-N-[3-(2-methylprop-2-enoylamino)phenyl]propanamide
CID 102248474
2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide
CID 19366184
N-[4-[[3,5-bis[bis[4-(2-methylprop-2-enoylamino)phenyl]bismuthanyl]phenyl]-[4-(2-methylprop-2-enoylamino)phenyl]bismuthanyl]phenyl]-2-methylprop-2-enamide
CID 172831017
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90480693

Frequently Asked Questions

What is the IUPAC name of N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide (CID 135916149) is N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(O)c(C2=NC3C=CC=CC3=N2)c1.
What is the InChIKey of N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide?
The InChIKey is ZYZKDBDZOKMARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-10(2)17(22)18-11-7-8-15(21)12(9-11)16-19-13-5-3-4-6-14(13)20-16/h3-9,13,21H,1H2,2H3,(H,18,22).
What are the key properties of N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide?
N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide has a molecular weight of 293.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3aH-benzimidazol-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 135916149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).