(E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide

C17H16N4O2 — CID 58740717

IUPAC(E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESNc1ccc2nc(Cc3ccc(/C=C/C(=O)NO)cc3)[nH]c2c1
InChIInChI=1S/C17H16N4O2/c18-13-6-7-14-15(10-13)20-16(19-14)9-12-3-1-11(2-4-12)5-8-17(22)21-23/h1-8,10,23H,9,18H2,(H,19,20)(H,21,22)/b8-5+
InChIKeyNSWBRHXHCTWQSO-VMPITWQZSA-N
MW308.34 g/mol
LogP2.25
Rot. Bonds4

About (E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 58740717) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID58740717
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESNc1ccc2nc(Cc3ccc(/C=C/C(=O)NO)cc3)[nH]c2c1
InChIInChI=1S/C17H16N4O2/c18-13-6-7-14-15(10-13)20-16(19-14)9-12-3-1-11(2-4-12)5-8-17(22)21-23/h1-8,10,23H,9,18H2,(H,19,20)(H,21,22)/b8-5+
InChIKeyNSWBRHXHCTWQSO-VMPITWQZSA-N
XLogP2.25
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 162327337
(E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
CID 160812157
(E)-3-[4-[[6-(cyclopentylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58740625
(E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride
CID 158932737
(E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
CID 158843175
3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide
CID 75030713
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
CID 44630860
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829287
(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
CID 58740600
(E)-3-[4-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 159147600
(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide
CID 58740708

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide (CID 58740717) is (E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide is Nc1ccc2nc(Cc3ccc(/C=C/C(=O)NO)cc3)[nH]c2c1.
What is the InChIKey of (E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is NSWBRHXHCTWQSO-VMPITWQZSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-13-6-7-14-15(10-13)20-16(19-14)9-12-3-1-11(2-4-12)5-8-17(22)21-23/h1-8,10,23H,9,18H2,(H,19,20)(H,21,22)/b8-5+.
What are the key properties of (E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 308.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58740717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).