(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one

C24H26BrN3O3 — CID 108756945

IUPAC(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(c3nc4ccc(C)cc4[nH]3)CC2)cc(Br)c1OC
InChIInChI=1S/C24H26BrN3O3/c1-15-4-6-19-20(12-15)27-24(26-19)17-8-10-28(11-9-17)22(29)7-5-16-13-18(25)23(31-3)21(14-16)30-2/h4-7,12-14,17H,8-11H2,1-3H3,(H,26,27)/b7-5+
InChIKeyQRQARLLGMRTKMZ-FNORWQNLSA-N
MW484.39 g/mol
LogP5.07
Rot. Bonds5

About (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 108756945) has the molecular formula C24H26BrN3O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID108756945
Molecular FormulaC24H26BrN3O3
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(c3nc4ccc(C)cc4[nH]3)CC2)cc(Br)c1OC
InChIInChI=1S/C24H26BrN3O3/c1-15-4-6-19-20(12-15)27-24(26-19)17-8-10-28(11-9-17)22(29)7-5-16-13-18(25)23(31-3)21(14-16)30-2/h4-7,12-14,17H,8-11H2,1-3H3,(H,26,27)/b7-5+
InChIKeyQRQARLLGMRTKMZ-FNORWQNLSA-N
XLogP5.07
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 108756925
(2-methoxyphenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 1430066
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 108733576
(2-bromophenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 108756879
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-piperidin-1-ylmethanone
CID 1452977
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 108733624
methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 35348901
(3,4-dichlorophenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 108756872
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 108733646
1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione
CID 108733616
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 99780038
(E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 24618337

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 108756945) is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCC(c3nc4ccc(C)cc4[nH]3)CC2)cc(Br)c1OC.
What is the InChIKey of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is QRQARLLGMRTKMZ-FNORWQNLSA-N. The full InChI is InChI=1S/C24H26BrN3O3/c1-15-4-6-19-20(12-15)27-24(26-19)17-8-10-28(11-9-17)22(29)7-5-16-13-18(25)23(31-3)21(14-16)30-2/h4-7,12-14,17H,8-11H2,1-3H3,(H,26,27)/b7-5+.
What are the key properties of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 484.39 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108756945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).