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

C27H29ClN6O2 — CID 4907031

IUPAC2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide
SMILESCn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C27H29ClN6O2/c1-32-24-10-7-21(30-27(35)19-36-22-8-5-20(28)6-9-22)18-23(24)31-26(32)11-13-33-14-16-34(17-15-33)25-4-2-3-12-29-25/h2-10,12,18H,11,13-17,19H2,1H3,(H,30,35)
InChIKeyRIPDRDXHBVDPEQ-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.00
Rot. Bonds8

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

2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide (PubChem CID 4907031) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide
PubChem CID4907031
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC Name2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide
SMILESCn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C27H29ClN6O2/c1-32-24-10-7-21(30-27(35)19-36-22-8-5-20(28)6-9-22)18-23(24)31-26(32)11-13-33-14-16-34(17-15-33)25-4-2-3-12-29-25/h2-10,12,18H,11,13-17,19H2,1H3,(H,30,35)
InChIKeyRIPDRDXHBVDPEQ-UHFFFAOYSA-N
XLogP4.00
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide (CID 4907031) is 2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide is Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide?
The InChIKey is RIPDRDXHBVDPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-32-24-10-7-21(30-27(35)19-36-22-8-5-20(28)6-9-22)18-23(24)31-26(32)11-13-33-14-16-34(17-15-33)25-4-2-3-12-29-25/h2-10,12,18H,11,13-17,19H2,1H3,(H,30,35).
What are the key properties of 2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide?
2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide has a molecular weight of 505.02 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]acetamide is sourced from PubChem (CID 4907031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).