2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C31H40N6O3 — CID 24801034

IUPAC2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cccc(N(CCO)Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C31H40N6O3/c1-23-5-3-6-26(19-23)36(13-16-38)21-25-8-9-27-29(20-25)37(22-28-30(39)10-7-24(2)33-28)31(34-27)32-11-4-12-35-14-17-40-18-15-35/h3,5-10,19-20,38-39H,4,11-18,21-22H2,1-2H3,(H,32,34)
InChIKeyUSRFZFJWORLWQN-UHFFFAOYSA-N
MW544.70 g/mol
LogP3.94
Rot. Bonds12

About 2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24801034) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
PubChem CID24801034
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Name2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cccc(N(CCO)Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C31H40N6O3/c1-23-5-3-6-26(19-23)36(13-16-38)21-25-8-9-27-29(20-25)37(22-28-30(39)10-7-24(2)33-28)31(34-27)32-11-4-12-35-14-17-40-18-15-35/h3,5-10,19-20,38-39H,4,11-18,21-22H2,1-2H3,(H,32,34)
InChIKeyUSRFZFJWORLWQN-UHFFFAOYSA-N
XLogP3.94
TPSA98.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.94
H-Bond Donors ≤ 53
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 2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24801034) is 2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1cccc(N(CCO)Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1.
What is the InChIKey of 2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is USRFZFJWORLWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-23-5-3-6-26(19-23)36(13-16-38)21-25-8-9-27-29(20-25)37(22-28-30(39)10-7-24(2)33-28)31(34-27)32-11-4-12-35-14-17-40-18-15-35/h3,5-10,19-20,38-39H,4,11-18,21-22H2,1-2H3,(H,32,34).
What are the key properties of 2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 544.70 g/mol, XLogP of 3.94, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[N-(2-hydroxyethyl)-3-methylanilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24801034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).