[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C21H21N3O3 — CID 51308055

IUPAC[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H21N3O3/c25-21(19-13-26-17-7-3-4-8-18(17)27-19)24-11-9-14(10-12-24)20-22-15-5-1-2-6-16(15)23-20/h1-8,14,19H,9-13H2,(H,22,23)
InChIKeyRVPKOZMDVKQOON-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.11
Rot. Bonds2

About [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 51308055) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID51308055
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H21N3O3/c25-21(19-13-26-17-7-3-4-8-18(17)27-19)24-11-9-14(10-12-24)20-22-15-5-1-2-6-16(15)23-20/h1-8,14,19H,9-13H2,(H,22,23)
InChIKeyRVPKOZMDVKQOON-UHFFFAOYSA-N
XLogP3.11
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587171
2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole
CID 43817655
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-piperazin-1-ylmethanone
CID 142409937
[(1S,3R,4R)-4-amino-3-hydroxycyclohexyl]-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 155506967
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 154849569
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 35348246
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 94166723
[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone
CID 18164983
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 51308055) is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is O=C(C1COc2ccccc2O1)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is RVPKOZMDVKQOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21(19-13-26-17-7-3-4-8-18(17)27-19)24-11-9-14(10-12-24)20-22-15-5-1-2-6-16(15)23-20/h1-8,14,19H,9-13H2,(H,22,23).
What are the key properties of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 363.42 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 51308055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).