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

C24H29N3O2 — CID 108762297

IUPAC1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one
SMILESCCc1ccc(OCCCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C24H29N3O2/c1-2-18-9-11-20(12-10-18)29-17-5-8-23(28)27-15-13-19(14-16-27)24-25-21-6-3-4-7-22(21)26-24/h3-4,6-7,9-12,19H,2,5,8,13-17H2,1H3,(H,25,26)
InChIKeyATZRIKLUTCWGFN-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.69
Rot. Bonds7

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

1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one (PubChem CID 108762297) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one
PubChem CID108762297
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one
SMILESCCc1ccc(OCCCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C24H29N3O2/c1-2-18-9-11-20(12-10-18)29-17-5-8-23(28)27-15-13-19(14-16-27)24-25-21-6-3-4-7-22(21)26-24/h3-4,6-7,9-12,19H,2,5,8,13-17H2,1H3,(H,25,26)
InChIKeyATZRIKLUTCWGFN-UHFFFAOYSA-N
XLogP4.69
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.69
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]octadecan-1-one
CID 108739547
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 33117061
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one
CID 35348225
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 35348246
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 60523367
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 33121432
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
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 29128735
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-butoxyphenyl)methanone
CID 46692363
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 51269977
4-(4-ethylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284266

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one (CID 108762297) is 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one is CCc1ccc(OCCCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one?
The InChIKey is ATZRIKLUTCWGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-18-9-11-20(12-10-18)29-17-5-8-23(28)27-15-13-19(14-16-27)24-25-21-6-3-4-7-22(21)26-24/h3-4,6-7,9-12,19H,2,5,8,13-17H2,1H3,(H,25,26).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one?
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethylphenoxy)butan-1-one has a molecular weight of 391.52 g/mol, XLogP of 4.69, 7 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-(4-ethylphenoxy)butan-1-one is sourced from PubChem (CID 108762297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).