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

C19H21ClN4O2 — CID 162327337

IUPAC(E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCN(C)c1ccc2nc(Cc3ccc(/C=C/C(=O)NO)cc3)[nH]c2c1.Cl
InChIInChI=1S/C19H20N4O2.ClH/c1-23(2)15-8-9-16-17(12-15)21-18(20-16)11-14-5-3-13(4-6-14)7-10-19(24)22-25;/h3-10,12,25H,11H2,1-2H3,(H,20,21)(H,22,24);1H/b10-7+;
InChIKeyAPMKYEAUKAHWBE-HCUGZAAXSA-N
MW372.86 g/mol
LogP3.16
Rot. Bonds5

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

(E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride (PubChem CID 162327337) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is (E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
PubChem CID162327337
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name(E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCN(C)c1ccc2nc(Cc3ccc(/C=C/C(=O)NO)cc3)[nH]c2c1.Cl
InChIInChI=1S/C19H20N4O2.ClH/c1-23(2)15-8-9-16-17(12-15)21-18(20-16)11-14-5-3-13(4-6-14)7-10-19(24)22-25;/h3-10,12,25H,11H2,1-2H3,(H,20,21)(H,22,24);1H/b10-7+;
InChIKeyAPMKYEAUKAHWBE-HCUGZAAXSA-N
XLogP3.16
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58740717
(E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
CID 160812157
(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
(E)-3-[4-[[6-(cyclopentylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58740625
(E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one
CID 142922671
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(E)-3-[4-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 159147600
2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide
CID 130230343
3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide
CID 75030713
(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
CID 58740600

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride (CID 162327337) is (E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride is CN(C)c1ccc2nc(Cc3ccc(/C=C/C(=O)NO)cc3)[nH]c2c1.Cl.
What is the InChIKey of (E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride?
The InChIKey is APMKYEAUKAHWBE-HCUGZAAXSA-N. The full InChI is InChI=1S/C19H20N4O2.ClH/c1-23(2)15-8-9-16-17(12-15)21-18(20-16)11-14-5-3-13(4-6-14)7-10-19(24)22-25;/h3-10,12,25H,11H2,1-2H3,(H,20,21)(H,22,24);1H/b10-7+;.
What are the key properties of (E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride?
(E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride has a molecular weight of 372.86 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride is sourced from PubChem (CID 162327337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).