3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

C26H34N4O3 — CID 85422002

IUPAC3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCOc1cccc(CCc2nc3cc(C=CC(=O)NO)ccc3n2CC(C)(C)CN(C)C)c1
InChIInChI=1S/C26H34N4O3/c1-26(2,17-29(3)4)18-30-23-12-9-20(11-14-25(31)28-32)16-22(23)27-24(30)13-10-19-7-6-8-21(15-19)33-5/h6-9,11-12,14-16,32H,10,13,17-18H2,1-5H3,(H,28,31)
InChIKeyIIBWRLTVYXPCLX-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.94
Rot. Bonds10

About 3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 85422002) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID85422002
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCOc1cccc(CCc2nc3cc(C=CC(=O)NO)ccc3n2CC(C)(C)CN(C)C)c1
InChIInChI=1S/C26H34N4O3/c1-26(2,17-29(3)4)18-30-23-12-9-20(11-14-25(31)28-32)16-22(23)27-24(30)13-10-19-7-6-8-21(15-19)33-5/h6-9,11-12,14-16,32H,10,13,17-18H2,1-5H3,(H,28,31)
InChIKeyIIBWRLTVYXPCLX-UHFFFAOYSA-N
XLogP3.94
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 73231663
(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 89061370
(E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 11774992
methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate
CID 53363516
N-hydroxy-3-[3-[1-[2-(3-methoxyphenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide
CID 87855611
(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 88934376
(E)-N-hydroxy-3-[1-(2-methylpropyl)-2-(4-phenylbutyl)benzimidazol-5-yl]prop-2-enamide
CID 58816194
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyridin-3-ylethyl)benzimidazol-5-yl]prop-2-enamide
CID 11750273
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride
CID 44564678
(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429930
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11452842

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 85422002) is 3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is COc1cccc(CCc2nc3cc(C=CC(=O)NO)ccc3n2CC(C)(C)CN(C)C)c1.
What is the InChIKey of 3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is IIBWRLTVYXPCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-26(2,17-29(3)4)18-30-23-12-9-20(11-14-25(31)28-32)16-22(23)27-24(30)13-10-19-7-6-8-21(15-19)33-5/h6-9,11-12,14-16,32H,10,13,17-18H2,1-5H3,(H,28,31).
What are the key properties of 3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 450.58 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[2-(3-methoxyphenyl)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 85422002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).