2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole

C21H29N3 — CID 142620957

IUPAC2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole
SMILESCc1cccc2[nH]c(C(C3=CCNC3)C3CCCCCCC3)nc12
InChIInChI=1S/C21H29N3/c1-15-8-7-11-18-20(15)24-21(23-18)19(17-12-13-22-14-17)16-9-5-3-2-4-6-10-16/h7-8,11-12,16,19,22H,2-6,9-10,13-14H2,1H3,(H,23,24)
InChIKeyXKCGZTCJLYQPBX-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.85
Rot. Bonds3

About 2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole

2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole (PubChem CID 142620957) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole
PubChem CID142620957
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole
SMILESCc1cccc2[nH]c(C(C3=CCNC3)C3CCCCCCC3)nc12
InChIInChI=1S/C21H29N3/c1-15-8-7-11-18-20(15)24-21(23-18)19(17-12-13-22-14-17)16-9-5-3-2-4-6-10-16/h7-8,11-12,16,19,22H,2-6,9-10,13-14H2,1H3,(H,23,24)
InChIKeyXKCGZTCJLYQPBX-UHFFFAOYSA-N
XLogP4.85
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole?
The IUPAC name of 2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole (CID 142620957) is 2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole?
The canonical SMILES for 2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole is Cc1cccc2[nH]c(C(C3=CCNC3)C3CCCCCCC3)nc12.
What is the InChIKey of 2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole?
The InChIKey is XKCGZTCJLYQPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-15-8-7-11-18-20(15)24-21(23-18)19(17-12-13-22-14-17)16-9-5-3-2-4-6-10-16/h7-8,11-12,16,19,22H,2-6,9-10,13-14H2,1H3,(H,23,24).
What are the key properties of 2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole?
2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole has a molecular weight of 323.48 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclooctyl(2,5-dihydro-1H-pyrrol-3-yl)methyl]-4-methyl-1H-benzimidazole is sourced from PubChem (CID 142620957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).