ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate

C24H31N5O4 — CID 24799283

IUPACethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(NCCCN1CCOCC1)n2Cc1nc(C)ccc1O
InChIInChI=1S/C24H31N5O4/c1-3-33-23(31)18-6-7-21-19(15-18)27-24(25-9-4-10-28-11-13-32-14-12-28)29(21)16-20-22(30)8-5-17(2)26-20/h5-8,15,30H,3-4,9-14,16H2,1-2H3,(H,25,27)
InChIKeyIDFJGDCVSPLEIL-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.80
Rot. Bonds9

About ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate

ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate (PubChem CID 24799283) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate
PubChem CID24799283
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Nameethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(NCCCN1CCOCC1)n2Cc1nc(C)ccc1O
InChIInChI=1S/C24H31N5O4/c1-3-33-23(31)18-6-7-21-19(15-18)27-24(25-9-4-10-28-11-13-32-14-12-28)29(21)16-20-22(30)8-5-17(2)26-20/h5-8,15,30H,3-4,9-14,16H2,1-2H3,(H,25,27)
InChIKeyIDFJGDCVSPLEIL-UHFFFAOYSA-N
XLogP2.80
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate (CID 24799283) is ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(NCCCN1CCOCC1)n2Cc1nc(C)ccc1O.
What is the InChIKey of ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate?
The InChIKey is IDFJGDCVSPLEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-3-33-23(31)18-6-7-21-19(15-18)27-24(25-9-4-10-28-11-13-32-14-12-28)29(21)16-20-22(30)8-5-17(2)26-20/h5-8,15,30H,3-4,9-14,16H2,1-2H3,(H,25,27).
What are the key properties of ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate?
ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazole-5-carboxylate is sourced from PubChem (CID 24799283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).