1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole

C21H26N4O — CID 142541567

IUPAC1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole
SMILESCCOCCn1c(-c2ccc(N3CCC[C@@H]3C)nc2)nc2ccccc21
InChIInChI=1S/C21H26N4O/c1-3-26-14-13-25-19-9-5-4-8-18(19)23-21(25)17-10-11-20(22-15-17)24-12-6-7-16(24)2/h4-5,8-11,15-16H,3,6-7,12-14H2,1-2H3/t16-/m0/s1
InChIKeyAQWKPCSCLNLXNB-INIZCTEOSA-N
MW350.47 g/mol
LogP4.12
Rot. Bonds6

About 1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole

1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole (PubChem CID 142541567) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole
PubChem CID142541567
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole
SMILESCCOCCn1c(-c2ccc(N3CCC[C@@H]3C)nc2)nc2ccccc21
InChIInChI=1S/C21H26N4O/c1-3-26-14-13-25-19-9-5-4-8-18(19)23-21(25)17-10-11-20(22-15-17)24-12-6-7-16(24)2/h4-5,8-11,15-16H,3,6-7,12-14H2,1-2H3/t16-/m0/s1
InChIKeyAQWKPCSCLNLXNB-INIZCTEOSA-N
XLogP4.12
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.12
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 1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole?
The IUPAC name of 1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole (CID 142541567) is 1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole?
The canonical SMILES for 1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole is CCOCCn1c(-c2ccc(N3CCC[C@@H]3C)nc2)nc2ccccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole?
The InChIKey is AQWKPCSCLNLXNB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O/c1-3-26-14-13-25-19-9-5-4-8-18(19)23-21(25)17-10-11-20(22-15-17)24-12-6-7-16(24)2/h4-5,8-11,15-16H,3,6-7,12-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole?
1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole has a molecular weight of 350.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole is sourced from PubChem (CID 142541567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).