1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one

C22H23Cl2N3O2 — CID 35348225

IUPAC1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H23Cl2N3O2/c23-16-7-8-20(17(24)14-16)29-13-3-6-21(28)27-11-9-15(10-12-27)22-25-18-4-1-2-5-19(18)26-22/h1-2,4-5,7-8,14-15H,3,6,9-13H2,(H,25,26)
InChIKeyCWDAENHNKNRQDX-UHFFFAOYSA-N
MW432.35 g/mol
LogP5.43
Rot. Bonds6

About 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one

1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one (PubChem CID 35348225) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one
PubChem CID35348225
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Name1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H23Cl2N3O2/c23-16-7-8-20(17(24)14-16)29-13-3-6-21(28)27-11-9-15(10-12-27)22-25-18-4-1-2-5-19(18)26-22/h1-2,4-5,7-8,14-15H,3,6,9-13H2,(H,25,26)
InChIKeyCWDAENHNKNRQDX-UHFFFAOYSA-N
XLogP5.43
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one
CID 108762297
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one
CID 108739547
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 29128735
1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one
CID 3428823
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 35348246
4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate
CID 6985710
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 33117061
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 33117135
2-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 35348582
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-piperazin-1-ylmethanone
CID 142409937
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 60523367
4-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119644834

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one (CID 35348225) is 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one is O=C(CCCOc1ccc(Cl)cc1Cl)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one?
The InChIKey is CWDAENHNKNRQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c23-16-7-8-20(17(24)14-16)29-13-3-6-21(28)27-11-9-15(10-12-27)22-25-18-4-1-2-5-19(18)26-22/h1-2,4-5,7-8,14-15H,3,6,9-13H2,(H,25,26).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one?
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one has a molecular weight of 432.35 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one is sourced from PubChem (CID 35348225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).