1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea

C23H24N6O3 — CID 44601215

IUPAC1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3OCCOC)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C23H24N6O3/c1-3-25-23(30)29-22-27-18-13-16(15-6-4-8-24-14-15)12-17(20(18)28-22)21-19(7-5-9-26-21)32-11-10-31-2/h4-9,12-14H,3,10-11H2,1-2H3,(H3,25,27,28,29,30)
InChIKeyNOJAWJGMLYZRFO-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.85
Rot. Bonds8

About 1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea (PubChem CID 44601215) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
PubChem CID44601215
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3OCCOC)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C23H24N6O3/c1-3-25-23(30)29-22-27-18-13-16(15-6-4-8-24-14-15)12-17(20(18)28-22)21-19(7-5-9-26-21)32-11-10-31-2/h4-9,12-14H,3,10-11H2,1-2H3,(H3,25,27,28,29,30)
InChIKeyNOJAWJGMLYZRFO-UHFFFAOYSA-N
XLogP3.85
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea (CID 44601215) is 1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3OCCOC)cc(-c3cccnc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is NOJAWJGMLYZRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-3-25-23(30)29-22-27-18-13-16(15-6-4-8-24-14-15)12-17(20(18)28-22)21-19(7-5-9-26-21)32-11-10-31-2/h4-9,12-14H,3,10-11H2,1-2H3,(H3,25,27,28,29,30).
What are the key properties of 1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 432.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 44601215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).