N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide

C27H30N6O2 — CID 4905679

IUPACN-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide
SMILESCn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21
InChIInChI=1S/C27H30N6O2/c1-31-24-11-10-21(29-27(34)20-35-22-7-3-2-4-8-22)19-23(24)30-26(31)12-14-32-15-17-33(18-16-32)25-9-5-6-13-28-25/h2-11,13,19H,12,14-18,20H2,1H3,(H,29,34)
InChIKeyOVGMLFUJYWPNNI-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.35
Rot. Bonds8

About N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide

N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide (PubChem CID 4905679) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide
PubChem CID4905679
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC NameN-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide
SMILESCn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21
InChIInChI=1S/C27H30N6O2/c1-31-24-11-10-21(29-27(34)20-35-22-7-3-2-4-8-22)19-23(24)30-26(31)12-14-32-15-17-33(18-16-32)25-9-5-6-13-28-25/h2-11,13,19H,12,14-18,20H2,1H3,(H,29,34)
InChIKeyOVGMLFUJYWPNNI-UHFFFAOYSA-N
XLogP3.35
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide?
The IUPAC name of N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide (CID 4905679) is N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide is Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21.
What is the InChIKey of N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide?
The InChIKey is OVGMLFUJYWPNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-31-24-11-10-21(29-27(34)20-35-22-7-3-2-4-8-22)19-23(24)30-26(31)12-14-32-15-17-33(18-16-32)25-9-5-6-13-28-25/h2-11,13,19H,12,14-18,20H2,1H3,(H,29,34).
What are the key properties of N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide?
N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide has a molecular weight of 470.58 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-2-phenoxyacetamide is sourced from PubChem (CID 4905679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).