5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one

C25H42N4O — CID 171475017

IUPAC5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCCNC2)c2ccc(CCCCCCCCCCCCN)cc21
InChIInChI=1S/C25H42N4O/c1-28-24-19-21(13-10-8-6-4-2-3-5-7-9-11-17-26)15-16-23(24)29(25(28)30)22-14-12-18-27-20-22/h15-16,19,22,27H,2-14,17-18,20,26H2,1H3
InChIKeyJQONCNOTSBHPJR-UHFFFAOYSA-N
MW414.64 g/mol
LogP4.67
Rot. Bonds13

About 5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one

5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one (PubChem CID 171475017) has the molecular formula C25H42N4O and a molecular weight of 414.64 g/mol. Its IUPAC name is 5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one
PubChem CID171475017
Molecular FormulaC25H42N4O
Molecular Weight414.64 g/mol
Exact Mass414.34
IUPAC Name5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCCNC2)c2ccc(CCCCCCCCCCCCN)cc21
InChIInChI=1S/C25H42N4O/c1-28-24-19-21(13-10-8-6-4-2-3-5-7-9-11-17-26)15-16-23(24)29(25(28)30)22-14-12-18-27-20-22/h15-16,19,22,27H,2-14,17-18,20,26H2,1H3
InChIKeyJQONCNOTSBHPJR-UHFFFAOYSA-N
XLogP4.67
TPSA64.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one?
The IUPAC name of 5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one (CID 171475017) is 5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one.
What is the SMILES notation for 5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one?
The canonical SMILES for 5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one is Cn1c(=O)n(C2CCCNC2)c2ccc(CCCCCCCCCCCCN)cc21.
What is the InChIKey of 5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one?
The InChIKey is JQONCNOTSBHPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O/c1-28-24-19-21(13-10-8-6-4-2-3-5-7-9-11-17-26)15-16-23(24)29(25(28)30)22-14-12-18-27-20-22/h15-16,19,22,27H,2-14,17-18,20,26H2,1H3.
What are the key properties of 5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one?
5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one has a molecular weight of 414.64 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(12-aminododecyl)-3-methyl-1-piperidin-3-ylbenzimidazol-2-one is sourced from PubChem (CID 171475017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).