(E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide

C26H30N4O2 — CID 59529003

IUPAC(E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESC/C=C\C(=C/C)CN(Cc1ccccc1)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1C
InChIInChI=1S/C26H30N4O2/c1-4-9-20(5-2)17-30(18-22-10-7-6-8-11-22)19-25-27-23-16-21(13-15-26(31)28-32)12-14-24(23)29(25)3/h4-16,32H,17-19H2,1-3H3,(H,28,31)/b9-4-,15-13+,20-5+
InChIKeyHRUUDTWZBQVFNM-WRKXVLLKSA-N
MW430.55 g/mol
LogP4.62
Rot. Bonds9

About (E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 59529003) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID59529003
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name(E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESC/C=C\C(=C/C)CN(Cc1ccccc1)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1C
InChIInChI=1S/C26H30N4O2/c1-4-9-20(5-2)17-30(18-22-10-7-6-8-11-22)19-25-27-23-16-21(13-15-26(31)28-32)12-14-24(23)29(25)3/h4-16,32H,17-19H2,1-3H3,(H,28,31)/b9-4-,15-13+,20-5+
InChIKeyHRUUDTWZBQVFNM-WRKXVLLKSA-N
XLogP4.62
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 59529003) is (E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide is C/C=C\C(=C/C)CN(Cc1ccccc1)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1C.
What is the InChIKey of (E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is HRUUDTWZBQVFNM-WRKXVLLKSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-4-9-20(5-2)17-30(18-22-10-7-6-8-11-22)19-25-27-23-16-21(13-15-26(31)28-32)12-14-24(23)29(25)3/h4-16,32H,17-19H2,1-3H3,(H,28,31)/b9-4-,15-13+,20-5+.
What are the key properties of (E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 430.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 59529003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).