(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide

C24H30N4O2 — CID 89061370

IUPAC(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCNCC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C24H30N4O2/c1-24(2,16-25-3)17-28-21-12-9-19(11-14-23(29)27-30)15-20(21)26-22(28)13-10-18-7-5-4-6-8-18/h4-9,11-12,14-15,25,30H,10,13,16-17H2,1-3H3,(H,27,29)/b14-11+
InChIKeySOMCJZWHGCMLGE-SDNWHVSQSA-N
MW406.53 g/mol
LogP3.59
Rot. Bonds9

About (E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 89061370) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID89061370
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCNCC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C24H30N4O2/c1-24(2,16-25-3)17-28-21-12-9-19(11-14-23(29)27-30)15-20(21)26-22(28)13-10-18-7-5-4-6-8-18/h4-9,11-12,14-15,25,30H,10,13,16-17H2,1-3H3,(H,27,29)/b14-11+
InChIKeySOMCJZWHGCMLGE-SDNWHVSQSA-N
XLogP3.59
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.59
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 89061370) is (E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide is CNCC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21.
What is the InChIKey of (E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is SOMCJZWHGCMLGE-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-24(2,16-25-3)17-28-21-12-9-19(11-14-23(29)27-30)15-20(21)26-22(28)13-10-18-7-5-4-6-8-18/h4-9,11-12,14-15,25,30H,10,13,16-17H2,1-3H3,(H,27,29)/b14-11+.
What are the key properties of (E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 406.53 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 89061370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).