2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol

C21H26N4O — CID 1090110

IUPAC2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol
SMILESOc1ccccc1CNc1nc2ccccc2n1CCN1CCCCC1
InChIInChI=1S/C21H26N4O/c26-20-11-5-2-8-17(20)16-22-21-23-18-9-3-4-10-19(18)25(21)15-14-24-12-6-1-7-13-24/h2-5,8-11,26H,1,6-7,12-16H2,(H,22,23)
InChIKeyVIGMYCZZSBRQGU-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.84
Rot. Bonds6

About 2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol

2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol (PubChem CID 1090110) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol
PubChem CID1090110
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol
SMILESOc1ccccc1CNc1nc2ccccc2n1CCN1CCCCC1
InChIInChI=1S/C21H26N4O/c26-20-11-5-2-8-17(20)16-22-21-23-18-9-3-4-10-19(18)25(21)15-14-24-12-6-1-7-13-24/h2-5,8-11,26H,1,6-7,12-16H2,(H,22,23)
InChIKeyVIGMYCZZSBRQGU-UHFFFAOYSA-N
XLogP3.84
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol (CID 1090110) is 2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol is Oc1ccccc1CNc1nc2ccccc2n1CCN1CCCCC1.
What is the InChIKey of 2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol?
The InChIKey is VIGMYCZZSBRQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c26-20-11-5-2-8-17(20)16-22-21-23-18-9-3-4-10-19(18)25(21)15-14-24-12-6-1-7-13-24/h2-5,8-11,26H,1,6-7,12-16H2,(H,22,23).
What are the key properties of 2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol?
2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol has a molecular weight of 350.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]methyl]phenol is sourced from PubChem (CID 1090110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).