1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one

C26H33N5O2 — CID 22063802

IUPAC1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3cnn(CCNCCOC)c3-c3cccc(C)c3)ccc21
InChIInChI=1S/C26H33N5O2/c1-5-29-23-11-10-20(17-24(23)30(6-2)26(29)32)22-18-28-31(14-12-27-13-15-33-4)25(22)21-9-7-8-19(3)16-21/h7-11,16-18,27H,5-6,12-15H2,1-4H3
InChIKeyXTJIUWDIDOQWKU-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.92
Rot. Bonds10

About 1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one

1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one (PubChem CID 22063802) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one
PubChem CID22063802
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3cnn(CCNCCOC)c3-c3cccc(C)c3)ccc21
InChIInChI=1S/C26H33N5O2/c1-5-29-23-11-10-20(17-24(23)30(6-2)26(29)32)22-18-28-31(14-12-27-13-15-33-4)25(22)21-9-7-8-19(3)16-21/h7-11,16-18,27H,5-6,12-15H2,1-4H3
InChIKeyXTJIUWDIDOQWKU-UHFFFAOYSA-N
XLogP3.92
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
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 1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one (CID 22063802) is 1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one is CCn1c(=O)n(CC)c2cc(-c3cnn(CCNCCOC)c3-c3cccc(C)c3)ccc21.
What is the InChIKey of 1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one?
The InChIKey is XTJIUWDIDOQWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-5-29-23-11-10-20(17-24(23)30(6-2)26(29)32)22-18-28-31(14-12-27-13-15-33-4)25(22)21-9-7-8-19(3)16-21/h7-11,16-18,27H,5-6,12-15H2,1-4H3.
What are the key properties of 1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one?
1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one has a molecular weight of 447.58 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one is sourced from PubChem (CID 22063802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).