1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole

C25H30N4O2 — CID 86275254

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole
SMILESc1ccc2c(c1)OCC(CN1CCC(n3c([C@@H]4CCNC4)nc4ccccc43)CC1)O2
InChIInChI=1S/C25H30N4O2/c1-2-6-22-21(5-1)27-25(18-9-12-26-15-18)29(22)19-10-13-28(14-11-19)16-20-17-30-23-7-3-4-8-24(23)31-20/h1-8,18-20,26H,9-17H2/t18-,20?/m1/s1
InChIKeyTUNIHEHZWRJNAA-QSVWIEALSA-N
MW418.54 g/mol
LogP3.59
Rot. Bonds4

About 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole (PubChem CID 86275254) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole
PubChem CID86275254
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole
SMILESc1ccc2c(c1)OCC(CN1CCC(n3c([C@@H]4CCNC4)nc4ccccc43)CC1)O2
InChIInChI=1S/C25H30N4O2/c1-2-6-22-21(5-1)27-25(18-9-12-26-15-18)29(22)19-10-13-28(14-11-19)16-20-17-30-23-7-3-4-8-24(23)31-20/h1-8,18-20,26H,9-17H2/t18-,20?/m1/s1
InChIKeyTUNIHEHZWRJNAA-QSVWIEALSA-N
XLogP3.59
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(cyclopentylmethyl)piperidin-4-yl]-2-pyrrolidin-3-ylbenzimidazole
CID 118877726
2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole
CID 86275729
2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole
CID 43817655
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole
CID 138621523
2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole
CID 7436023
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole
CID 110168140
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
3-methyl-5-[2-[(3S)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-2-one
CID 175954411
1-tert-butyl-2-pyrrolidin-3-ylbenzimidazole
CID 63030439

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole (CID 86275254) is 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole is c1ccc2c(c1)OCC(CN1CCC(n3c([C@@H]4CCNC4)nc4ccccc43)CC1)O2.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole?
The InChIKey is TUNIHEHZWRJNAA-QSVWIEALSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-2-6-22-21(5-1)27-25(18-9-12-26-15-18)29(22)19-10-13-28(14-11-19)16-20-17-30-23-7-3-4-8-24(23)31-20/h1-8,18-20,26H,9-17H2/t18-,20?/m1/s1.
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole?
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole has a molecular weight of 418.54 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]benzimidazole is sourced from PubChem (CID 86275254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).