2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one

C20H18BrN3O2 — CID 4552817

IUPAC2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C(=Cc1cccc(Br)c1)c1nc2ccccc2[nH]1)N1CCOCC1
InChIInChI=1S/C20H18BrN3O2/c21-15-5-3-4-14(12-15)13-16(20(25)24-8-10-26-11-9-24)19-22-17-6-1-2-7-18(17)23-19/h1-7,12-13H,8-11H2,(H,22,23)
InChIKeyIQMMOBPJLQWULJ-UHFFFAOYSA-N
MW412.29 g/mol
LogP3.72
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one

2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 4552817) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one
PubChem CID4552817
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C(=Cc1cccc(Br)c1)c1nc2ccccc2[nH]1)N1CCOCC1
InChIInChI=1S/C20H18BrN3O2/c21-15-5-3-4-14(12-15)13-16(20(25)24-8-10-26-11-9-24)19-22-17-6-1-2-7-18(17)23-19/h1-7,12-13H,8-11H2,(H,22,23)
InChIKeyIQMMOBPJLQWULJ-UHFFFAOYSA-N
XLogP3.72
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 17457378
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(difluoromethoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 6520263
2-[(Z)-2-(3-bromophenyl)-1-chloroethenyl]-1H-benzimidazole
CID 17391050
(6-bromo-1H-benzimidazol-2-yl)-morpholin-4-ylmethanone
CID 129160689
aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
1H-benzimidazol-2-yl(piperidin-1-yl)methanone
CID 12620216
(6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone
CID 167779295
2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 5022344
(E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one
CID 10615622
(Z)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6515964
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
1H-indol-2-yl(morpholin-4-yl)methanone
CID 825286

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one (CID 4552817) is 2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one is O=C(C(=Cc1cccc(Br)c1)c1nc2ccccc2[nH]1)N1CCOCC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is IQMMOBPJLQWULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c21-15-5-3-4-14(12-15)13-16(20(25)24-8-10-26-11-9-24)19-22-17-6-1-2-7-18(17)23-19/h1-7,12-13H,8-11H2,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one?
2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 412.29 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 4552817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).