1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one

C25H29N5O2 — CID 140651710

IUPAC1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(OCCCN(CCc3cccnc3)Cc3cccnc3)ccc21
InChIInChI=1S/C25H29N5O2/c1-28-23-9-8-22(16-24(23)29(2)25(28)31)32-15-5-13-30(19-21-7-4-12-27-18-21)14-10-20-6-3-11-26-17-20/h3-4,6-9,11-12,16-18H,5,10,13-15,19H2,1-2H3
InChIKeyBWZAEKGSFHUEQK-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.18
Rot. Bonds10

About 1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one

1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one (PubChem CID 140651710) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one
PubChem CID140651710
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(OCCCN(CCc3cccnc3)Cc3cccnc3)ccc21
InChIInChI=1S/C25H29N5O2/c1-28-23-9-8-22(16-24(23)29(2)25(28)31)32-15-5-13-30(19-21-7-4-12-27-18-21)14-10-20-6-3-11-26-17-20/h3-4,6-9,11-12,16-18H,5,10,13-15,19H2,1-2H3
InChIKeyBWZAEKGSFHUEQK-UHFFFAOYSA-N
XLogP3.18
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.18
H-Bond Donors ≤ 50
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-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one (CID 140651710) is 1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(OCCCN(CCc3cccnc3)Cc3cccnc3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one?
The InChIKey is BWZAEKGSFHUEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-28-23-9-8-22(16-24(23)29(2)25(28)31)32-15-5-13-30(19-21-7-4-12-27-18-21)14-10-20-6-3-11-26-17-20/h3-4,6-9,11-12,16-18H,5,10,13-15,19H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one?
1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one has a molecular weight of 431.54 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one is sourced from PubChem (CID 140651710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).