(E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one

C16H18ClN3O2 — CID 10615622

IUPAC(E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one
SMILESC/C(C(=O)N1CCOCC1)=C(/C)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H18ClN3O2/c1-10(11(2)16(21)20-5-7-22-8-6-20)15-18-13-4-3-12(17)9-14(13)19-15/h3-4,9H,5-8H2,1-2H3,(H,18,19)/b11-10+
InChIKeyRAHYFAXHDYZJOO-ZHACJKMWSA-N
MW319.79 g/mol
LogP2.87
Rot. Bonds2

About (E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one

(E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one (PubChem CID 10615622) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is (E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one
PubChem CID10615622
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name(E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one
SMILESC/C(C(=O)N1CCOCC1)=C(/C)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H18ClN3O2/c1-10(11(2)16(21)20-5-7-22-8-6-20)15-18-13-4-3-12(17)9-14(13)19-15/h3-4,9H,5-8H2,1-2H3,(H,18,19)/b11-10+
InChIKeyRAHYFAXHDYZJOO-ZHACJKMWSA-N
XLogP2.87
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.87
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

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 863936
(6-bromo-1H-benzimidazol-2-yl)-morpholin-4-ylmethanone
CID 129160689
1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropan-1-one
CID 158634585
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone
CID 57390145
6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158527539
(6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone
CID 167779295
4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]sulfonylmorpholine
CID 117058420
1-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-one
CID 135163730
(2,4-dichlorophenyl) morpholine-4-carboxylate
CID 134989455
2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 4552817
(E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 17457378
6-chloro-N-(1,2-oxazol-3-yl)-1H-benzimidazole-2-carboxamide
CID 56859530

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of (E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one (CID 10615622) is (E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for (E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for (E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one is C/C(C(=O)N1CCOCC1)=C(/C)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one?
The InChIKey is RAHYFAXHDYZJOO-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-10(11(2)16(21)20-5-7-22-8-6-20)15-18-13-4-3-12(17)9-14(13)19-15/h3-4,9H,5-8H2,1-2H3,(H,18,19)/b11-10+.
What are the key properties of (E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one?
(E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one has a molecular weight of 319.79 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-1-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 10615622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).