1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole

C23H28N4 — CID 25031243

IUPAC1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole
SMILESc1ccc2c(c1)ncn2Cc1ccc(CN2CC[C@H](N3CCCC3)C2)cc1
InChIInChI=1S/C23H28N4/c1-2-6-23-22(5-1)24-18-27(23)16-20-9-7-19(8-10-20)15-25-14-11-21(17-25)26-12-3-4-13-26/h1-2,5-10,18,21H,3-4,11-17H2/t21-/m0/s1
InChIKeyWHUBJQAGVDSTNJ-NRFANRHFSA-N
MW360.51 g/mol
LogP3.75
Rot. Bonds5

About 1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole

1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole (PubChem CID 25031243) has the molecular formula C23H28N4 and a molecular weight of 360.51 g/mol. Its IUPAC name is 1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole
PubChem CID25031243
Molecular FormulaC23H28N4
Molecular Weight360.51 g/mol
Exact Mass360.23
IUPAC Name1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole
SMILESc1ccc2c(c1)ncn2Cc1ccc(CN2CC[C@H](N3CCCC3)C2)cc1
InChIInChI=1S/C23H28N4/c1-2-6-23-22(5-1)24-18-27(23)16-20-9-7-19(8-10-20)15-25-14-11-21(17-25)26-12-3-4-13-26/h1-2,5-10,18,21H,3-4,11-17H2/t21-/m0/s1
InChIKeyWHUBJQAGVDSTNJ-NRFANRHFSA-N
XLogP3.75
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole?
The IUPAC name of 1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole (CID 25031243) is 1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole.
What is the SMILES notation for 1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole?
The canonical SMILES for 1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole is c1ccc2c(c1)ncn2Cc1ccc(CN2CC[C@H](N3CCCC3)C2)cc1.
What is the InChIKey of 1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole?
The InChIKey is WHUBJQAGVDSTNJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N4/c1-2-6-23-22(5-1)24-18-27(23)16-20-9-7-19(8-10-20)15-25-14-11-21(17-25)26-12-3-4-13-26/h1-2,5-10,18,21H,3-4,11-17H2/t21-/m0/s1.
What are the key properties of 1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole?
1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole has a molecular weight of 360.51 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 25031243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).