4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide

C27H26ClN3O2 — CID 17009061

IUPAC4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
SMILESC=CCc1ccccc1OCCCn1c(CNC(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C27H26ClN3O2/c1-2-8-20-9-3-6-12-25(20)33-18-7-17-31-24-11-5-4-10-23(24)30-26(31)19-29-27(32)21-13-15-22(28)16-14-21/h2-6,9-16H,1,7-8,17-19H2,(H,29,32)
InChIKeyVCMXDJPGYGJOEB-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.82
Rot. Bonds10

About 4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide

4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17009061) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
PubChem CID17009061
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
SMILESC=CCc1ccccc1OCCCn1c(CNC(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C27H26ClN3O2/c1-2-8-20-9-3-6-12-25(20)33-18-7-17-31-24-11-5-4-10-23(24)30-26(31)19-29-27(32)21-13-15-22(28)16-14-21/h2-6,9-16H,1,7-8,17-19H2,(H,29,32)
InChIKeyVCMXDJPGYGJOEB-UHFFFAOYSA-N
XLogP5.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008938
4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17009251
4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991431
3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16978006
2-methoxy-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006611
N-[[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]acetamide
CID 17005933
4-methoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991295
3-methoxy-N-[[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17007945
4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17009226
4-chloro-N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17009086
N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
CID 17009076
N-[[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965641

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide (CID 17009061) is 4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide is C=CCc1ccccc1OCCCn1c(CNC(=O)c2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?
The InChIKey is VCMXDJPGYGJOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-2-8-20-9-3-6-12-25(20)33-18-7-17-31-24-11-5-4-10-23(24)30-26(31)19-29-27(32)21-13-15-22(28)16-14-21/h2-6,9-16H,1,7-8,17-19H2,(H,29,32).
What are the key properties of 4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?
4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 459.98 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17009061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).