(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide

C29H48N4O2 — CID 57429930

IUPAC(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)CCN(CCn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21)CCC(C)(C)C
InChIInChI=1S/C29H48N4O2/c1-27(2,3)14-16-32(17-15-28(4,5)6)18-19-33-24-12-10-22(11-13-26(34)31-35)20-23(24)30-25(33)21-29(7,8)9/h10-13,20,35H,14-19,21H2,1-9H3,(H,31,34)/b13-11+
InChIKeyKVPHBSJWELUXJB-ACCUITESSA-N
MW484.73 g/mol
LogP6.32
Rot. Bonds10

About (E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 57429930) has the molecular formula C29H48N4O2 and a molecular weight of 484.73 g/mol. Its IUPAC name is (E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID57429930
Molecular FormulaC29H48N4O2
Molecular Weight484.73 g/mol
Exact Mass484.38
IUPAC Name(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)CCN(CCn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21)CCC(C)(C)C
InChIInChI=1S/C29H48N4O2/c1-27(2,3)14-16-32(17-15-28(4,5)6)18-19-33-24-12-10-22(11-13-26(34)31-35)20-23(24)30-25(33)21-29(7,8)9/h10-13,20,35H,14-19,21H2,1-9H3,(H,31,34)/b13-11+
InChIKeyKVPHBSJWELUXJB-ACCUITESSA-N
XLogP6.32
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 56.32
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 57429930) is (E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide is CC(C)(C)CCN(CCn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21)CCC(C)(C)C.
What is the InChIKey of (E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is KVPHBSJWELUXJB-ACCUITESSA-N. The full InChI is InChI=1S/C29H48N4O2/c1-27(2,3)14-16-32(17-15-28(4,5)6)18-19-33-24-12-10-22(11-13-26(34)31-35)20-23(24)30-25(33)21-29(7,8)9/h10-13,20,35H,14-19,21H2,1-9H3,(H,31,34)/b13-11+.
What are the key properties of (E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 484.73 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 57429930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).