methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide

C22H26BrN3O2 — CID 44552541

IUPACmethyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide
SMILESCCn1c(/C(Nc2ccccc2)=C(/C)C(=O)OC)[n+](CC)c2ccccc21.[Br-]
InChIInChI=1S/C22H25N3O2.BrH/c1-5-24-18-14-10-11-15-19(18)25(6-2)21(24)20(16(3)22(26)27-4)23-17-12-8-7-9-13-17;/h7-15H,5-6H2,1-4H3;1H
InChIKeyIEAPIZVNCBXAKB-UHFFFAOYSA-N
MW444.37 g/mol
LogP0.99
Rot. Bonds6

About methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide

methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide (PubChem CID 44552541) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide.

Molecular Properties

Compound Namemethyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide
PubChem CID44552541
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Namemethyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide
SMILESCCn1c(/C(Nc2ccccc2)=C(/C)C(=O)OC)[n+](CC)c2ccccc21.[Br-]
InChIInChI=1S/C22H25N3O2.BrH/c1-5-24-18-14-10-11-15-19(18)25(6-2)21(24)20(16(3)22(26)27-4)23-17-12-8-7-9-13-17;/h7-15H,5-6H2,1-4H3;1H
InChIKeyIEAPIZVNCBXAKB-UHFFFAOYSA-N
XLogP0.99
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate
CID 44552548
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840
1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
CID 13449953
ethyl (E)-3-anilino-2-chlorobut-2-enoate
CID 11345456
prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride
CID 126958140
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565
2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide
CID 72728982
1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
CID 53257775
3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
CID 53258353
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide?
The IUPAC name of methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide (CID 44552541) is methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide.
What is the SMILES notation for methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide?
The canonical SMILES for methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide is CCn1c(/C(Nc2ccccc2)=C(/C)C(=O)OC)[n+](CC)c2ccccc21.[Br-].
What is the InChIKey of methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide?
The InChIKey is IEAPIZVNCBXAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.BrH/c1-5-24-18-14-10-11-15-19(18)25(6-2)21(24)20(16(3)22(26)27-4)23-17-12-8-7-9-13-17;/h7-15H,5-6H2,1-4H3;1H.
What are the key properties of methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide?
methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide has a molecular weight of 444.37 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide is sourced from PubChem (CID 44552541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).