(E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

C22H31N5O2 — CID 142694659

IUPAC(E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCCC#CN(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIInChI=1S/C22H31N5O2/c1-5-8-13-25(4)17-21-23-19-16-18(10-12-22(28)24-29)9-11-20(19)27(21)15-14-26(6-2)7-3/h9-12,16,29H,5-7,14-15,17H2,1-4H3,(H,24,28)/b12-10+
InChIKeyXJXIBNLMPWBHMW-ZRDIBKRKSA-N
MW397.52 g/mol
LogP2.70
Rot. Bonds9

About (E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 142694659) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID142694659
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name(E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCCC#CN(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIInChI=1S/C22H31N5O2/c1-5-8-13-25(4)17-21-23-19-16-18(10-12-22(28)24-29)9-11-20(19)27(21)15-14-26(6-2)7-3/h9-12,16,29H,5-7,14-15,17H2,1-4H3,(H,24,28)/b12-10+
InChIKeyXJXIBNLMPWBHMW-ZRDIBKRKSA-N
XLogP2.70
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(5-cyanopentyl)-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610792
(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429930
(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 88934376
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515
3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 73231663
(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide
CID 143019451
N-hydroxy-3-[2-(2-methylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enamide
CID 73231737
3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610810
(E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429931
(E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 59528999
methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363799
3-(1,2-dimethylbenzimidazol-5-yl)-N-hydroxyprop-2-enamide
CID 72969789

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 142694659) is (E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is CCC#CN(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC.
What is the InChIKey of (E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is XJXIBNLMPWBHMW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-5-8-13-25(4)17-21-23-19-16-18(10-12-22(28)24-29)9-11-20(19)27(21)15-14-26(6-2)7-3/h9-12,16,29H,5-7,14-15,17H2,1-4H3,(H,24,28)/b12-10+.
What are the key properties of (E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 397.52 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 142694659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).