3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide

C27H28ClN3O2 — CID 16983513

IUPAC3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
SMILESCc1cccc(C)c1OCCn1c(CCCNC(=O)c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C27H28ClN3O2/c1-19-8-5-9-20(2)26(19)33-17-16-31-24-13-4-3-12-23(24)30-25(31)14-7-15-29-27(32)21-10-6-11-22(28)18-21/h3-6,8-13,18H,7,14-17H2,1-2H3,(H,29,32)
InChIKeyBQVOCIVFAPNUQE-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.75
Rot. Bonds9

About 3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide

3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16983513) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
PubChem CID16983513
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
SMILESCc1cccc(C)c1OCCn1c(CCCNC(=O)c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C27H28ClN3O2/c1-19-8-5-9-20(2)26(19)33-17-16-31-24-13-4-3-12-23(24)30-25(31)14-7-15-29-27(32)21-10-6-11-22(28)18-21/h3-6,8-13,18H,7,14-17H2,1-2H3,(H,29,32)
InChIKeyBQVOCIVFAPNUQE-UHFFFAOYSA-N
XLogP5.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.75
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

3-chloro-N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990456
3-chloro-N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977948
3-chloro-N-[3-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983510
3-chloro-N-[5-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990505
3-chloro-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983532
4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991453
3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990672
3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16983472
3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990522
N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide
CID 16990473
N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
CID 16983585
3-chloro-N-[2-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977960

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (CID 16983513) is 3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is Cc1cccc(C)c1OCCn1c(CCCNC(=O)c2cccc(Cl)c2)nc2ccccc21.
What is the InChIKey of 3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?
The InChIKey is BQVOCIVFAPNUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-19-8-5-9-20(2)26(19)33-17-16-31-24-13-4-3-12-23(24)30-25(31)14-7-15-29-27(32)21-10-6-11-22(28)18-21/h3-6,8-13,18H,7,14-17H2,1-2H3,(H,29,32).
What are the key properties of 3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?
3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 461.99 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16983513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).