3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide

C27H27Cl2N3O2 — CID 17008370

IUPAC3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
SMILESCc1cc(OCCCCn2c(CNC(=O)c3cccc(Cl)c3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C27H27Cl2N3O2/c1-18-14-22(15-19(2)26(18)29)34-13-6-5-12-32-24-11-4-3-10-23(24)31-25(32)17-30-27(33)20-8-7-9-21(28)16-20/h3-4,7-11,14-16H,5-6,12-13,17H2,1-2H3,(H,30,33)
InChIKeyZBQRJEHIRUWWMH-UHFFFAOYSA-N
MW496.44 g/mol
LogP6.75
Rot. Bonds9

About 3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide

3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17008370) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
PubChem CID17008370
Molecular FormulaC27H27Cl2N3O2
Molecular Weight496.44 g/mol
Exact Mass495.15
IUPAC Name3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
SMILESCc1cc(OCCCCn2c(CNC(=O)c3cccc(Cl)c3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C27H27Cl2N3O2/c1-18-14-22(15-19(2)26(18)29)34-13-6-5-12-32-24-11-4-3-10-23(24)31-25(32)17-30-27(33)20-8-7-9-21(28)16-20/h3-4,7-11,14-16H,5-6,12-13,17H2,1-2H3,(H,30,33)
InChIKeyZBQRJEHIRUWWMH-UHFFFAOYSA-N
XLogP6.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17006686
3-chloro-N-[[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008310
N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
CID 17007160
3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide
CID 17008230
3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008170
3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990522
N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007335
3-methyl-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007362
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-methoxybenzamide
CID 17008010
N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 16978147
N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide
CID 16990817
3-methyl-N-[[1-(3-phenoxypropyl)benzimidazol-2-yl]methyl]benzamide
CID 17007320

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide (CID 17008370) is 3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide is Cc1cc(OCCCCn2c(CNC(=O)c3cccc(Cl)c3)nc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The InChIKey is ZBQRJEHIRUWWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c1-18-14-22(15-19(2)26(18)29)34-13-6-5-12-32-24-11-4-3-10-23(24)31-25(32)17-30-27(33)20-8-7-9-21(28)16-20/h3-4,7-11,14-16H,5-6,12-13,17H2,1-2H3,(H,30,33).
What are the key properties of 3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 496.44 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17008370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).