1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea

C24H24N6O2 — CID 88562201

IUPAC1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(CNC)c(C=O)c3)cc2[nH]1
InChIInChI=1S/C24H24N6O2/c1-3-26-24(32)30-23-28-21-12-17(15-7-8-16(13-25-2)18(10-15)14-31)11-19(22(21)29-23)20-6-4-5-9-27-20/h4-12,14,25H,3,13H2,1-2H3,(H3,26,28,29,30,32)
InChIKeyGHABNGVEOZVZOX-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.97
Rot. Bonds7

About 1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 88562201) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
PubChem CID88562201
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(CNC)c(C=O)c3)cc2[nH]1
InChIInChI=1S/C24H24N6O2/c1-3-26-24(32)30-23-28-21-12-17(15-7-8-16(13-25-2)18(10-15)14-31)11-19(22(21)29-23)20-6-4-5-9-27-20/h4-12,14,25H,3,13H2,1-2H3,(H3,26,28,29,30,32)
InChIKeyGHABNGVEOZVZOX-UHFFFAOYSA-N
XLogP3.97
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (CID 88562201) is 1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(CNC)c(C=O)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is GHABNGVEOZVZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-3-26-24(32)30-23-28-21-12-17(15-7-8-16(13-25-2)18(10-15)14-31)11-19(22(21)29-23)20-6-4-5-9-27-20/h4-12,14,25H,3,13H2,1-2H3,(H3,26,28,29,30,32).
What are the key properties of 1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 428.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 88562201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).