2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide

C27H28ClN3O2 — CID 16999203

IUPAC2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1cc(OC(C)c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)ccc1Cl
InChIInChI=1S/C27H28ClN3O2/c1-18(2)31(21-10-6-5-7-11-21)26(32)17-30-25-13-9-8-12-24(25)29-27(30)20(4)33-22-14-15-23(28)19(3)16-22/h5-16,18,20H,17H2,1-4H3
InChIKeyYNIXNCRHZKVOMP-UHFFFAOYSA-N
MW461.99 g/mol
LogP6.58
Rot. Bonds7

About 2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide

2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 16999203) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID16999203
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1cc(OC(C)c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)ccc1Cl
InChIInChI=1S/C27H28ClN3O2/c1-18(2)31(21-10-6-5-7-11-21)26(32)17-30-25-13-9-8-12-24(25)29-27(30)20(4)33-22-14-15-23(28)19(3)16-22/h5-16,18,20H,17H2,1-4H3
InChIKeyYNIXNCRHZKVOMP-UHFFFAOYSA-N
XLogP6.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 16999069
2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 16999210
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[(3-methylphenyl)methyl]benzimidazole
CID 16999090
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole
CID 16999141
N-methyl-2-[2-(1-phenoxyethyl)benzimidazol-1-yl]-N-phenylacetamide
CID 16998881
2-(2-methylphenyl)-N-[1-[1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16973287
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-cyclohexylethyl)benzimidazole
CID 16999112
N-phenyl-N-propan-2-yl-2-[2-[(4-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]acetamide
CID 16998698
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16999148
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
CID 16999140
N-[1-[1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 16966796
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 16999173

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide (CID 16999203) is 2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide is Cc1cc(OC(C)c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)ccc1Cl.
What is the InChIKey of 2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is YNIXNCRHZKVOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-18(2)31(21-10-6-5-7-11-21)26(32)17-30-25-13-9-8-12-24(25)29-27(30)20(4)33-22-14-15-23(28)19(3)16-22/h5-16,18,20H,17H2,1-4H3.
What are the key properties of 2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?
2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 461.99 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 16999203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).