1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole

C23H34N6O — CID 10476696

IUPAC1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole
SMILESCCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
InChIInChI=1S/C23H34N6O/c1-2-30-20-19-29-22-10-4-3-9-21(22)25-23(29)27-14-8-13-26(17-18-27)12-5-6-15-28-16-7-11-24-28/h3-4,7,9-11,16H,2,5-6,8,12-15,17-20H2,1H3
InChIKeyDQMJFXBBHDLDCL-UHFFFAOYSA-N
MW410.57 g/mol
LogP3.26
Rot. Bonds10

About 1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole

1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole (PubChem CID 10476696) has the molecular formula C23H34N6O and a molecular weight of 410.57 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole
PubChem CID10476696
Molecular FormulaC23H34N6O
Molecular Weight410.57 g/mol
Exact Mass410.28
IUPAC Name1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole
SMILESCCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
InChIInChI=1S/C23H34N6O/c1-2-30-20-19-29-22-10-4-3-9-21(22)25-23(29)27-14-8-13-26(17-18-27)12-5-6-15-28-16-7-11-24-28/h3-4,7,9-11,16H,2,5-6,8,12-15,17-20H2,1H3
InChIKeyDQMJFXBBHDLDCL-UHFFFAOYSA-N
XLogP3.26
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole?
The IUPAC name of 1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole (CID 10476696) is 1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole?
The canonical SMILES for 1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole is CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole?
The InChIKey is DQMJFXBBHDLDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O/c1-2-30-20-19-29-22-10-4-3-9-21(22)25-23(29)27-14-8-13-26(17-18-27)12-5-6-15-28-16-7-11-24-28/h3-4,7,9-11,16H,2,5-6,8,12-15,17-20H2,1H3.
What are the key properties of 1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole?
1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole has a molecular weight of 410.57 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole is sourced from PubChem (CID 10476696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).