2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole

C22H28N4O — CID 142541608

IUPAC2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole
SMILESCCOCCn1c(-c2ccc(N3[C@@H](C)CC[C@@H]3C)nc2)nc2ccccc21
InChIInChI=1S/C22H28N4O/c1-4-27-14-13-25-20-8-6-5-7-19(20)24-22(25)18-11-12-21(23-15-18)26-16(2)9-10-17(26)3/h5-8,11-12,15-17H,4,9-10,13-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyYIYMKCDQWOKJOM-IRXDYDNUSA-N
MW364.49 g/mol
LogP4.51
Rot. Bonds6

About 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole

2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole (PubChem CID 142541608) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole.

Molecular Properties

Compound Name2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole
PubChem CID142541608
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole
SMILESCCOCCn1c(-c2ccc(N3[C@@H](C)CC[C@@H]3C)nc2)nc2ccccc21
InChIInChI=1S/C22H28N4O/c1-4-27-14-13-25-20-8-6-5-7-19(20)24-22(25)18-11-12-21(23-15-18)26-16(2)9-10-17(26)3/h5-8,11-12,15-17H,4,9-10,13-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyYIYMKCDQWOKJOM-IRXDYDNUSA-N
XLogP4.51
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole?
The IUPAC name of 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole (CID 142541608) is 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole.
What is the SMILES notation for 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole?
The canonical SMILES for 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole is CCOCCn1c(-c2ccc(N3[C@@H](C)CC[C@@H]3C)nc2)nc2ccccc21.
What is the InChIKey of 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole?
The InChIKey is YIYMKCDQWOKJOM-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H28N4O/c1-4-27-14-13-25-20-8-6-5-7-19(20)24-22(25)18-11-12-21(23-15-18)26-16(2)9-10-17(26)3/h5-8,11-12,15-17H,4,9-10,13-14H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole?
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole has a molecular weight of 364.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-1-(2-ethoxyethyl)benzimidazole is sourced from PubChem (CID 142541608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).