(E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride

C22H23ClN4O3 — CID 158843175

IUPAC(E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(Cc2nc3ccc(C(=O)N4CCCC4)cc3[nH]2)cc1)NO
InChIInChI=1S/C22H22N4O3.ClH/c27-21(25-29)10-7-15-3-5-16(6-4-15)13-20-23-18-9-8-17(14-19(18)24-20)22(28)26-11-1-2-12-26;/h3-10,14,29H,1-2,11-13H2,(H,23,24)(H,25,27);1H/b10-7+;
InChIKeyBGTHACSWDOJSGJ-HCUGZAAXSA-N
MW426.90 g/mol
LogP3.33
Rot. Bonds5

About (E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride

(E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride (PubChem CID 158843175) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
PubChem CID158843175
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name(E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(Cc2nc3ccc(C(=O)N4CCCC4)cc3[nH]2)cc1)NO
InChIInChI=1S/C22H22N4O3.ClH/c27-21(25-29)10-7-15-3-5-16(6-4-15)13-20-23-18-9-8-17(14-19(18)24-20)22(28)26-11-1-2-12-26;/h3-10,14,29H,1-2,11-13H2,(H,23,24)(H,25,27);1H/b10-7+;
InChIKeyBGTHACSWDOJSGJ-HCUGZAAXSA-N
XLogP3.33
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride (CID 158843175) is (E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1ccc(Cc2nc3ccc(C(=O)N4CCCC4)cc3[nH]2)cc1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride?
The InChIKey is BGTHACSWDOJSGJ-HCUGZAAXSA-N. The full InChI is InChI=1S/C22H22N4O3.ClH/c27-21(25-29)10-7-15-3-5-16(6-4-15)13-20-23-18-9-8-17(14-19(18)24-20)22(28)26-11-1-2-12-26;/h3-10,14,29H,1-2,11-13H2,(H,23,24)(H,25,27);1H/b10-7+;.
What are the key properties of (E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride?
(E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride has a molecular weight of 426.90 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 158843175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).