4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide

C28H28BrN3O2 — CID 17009251

IUPAC4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
SMILESC=CCc1ccccc1OCCCCn1c(CNC(=O)c2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C28H28BrN3O2/c1-2-9-21-10-3-6-13-26(21)34-19-8-7-18-32-25-12-5-4-11-24(25)31-27(32)20-30-28(33)22-14-16-23(29)17-15-22/h2-6,10-17H,1,7-9,18-20H2,(H,30,33)
InChIKeyFWJKDIYEKUFJKP-UHFFFAOYSA-N
MW518.46 g/mol
LogP6.32
Rot. Bonds11

About 4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide

4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17009251) has the molecular formula C28H28BrN3O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
PubChem CID17009251
Molecular FormulaC28H28BrN3O2
Molecular Weight518.46 g/mol
Exact Mass517.14
IUPAC Name4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
SMILESC=CCc1ccccc1OCCCCn1c(CNC(=O)c2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C28H28BrN3O2/c1-2-9-21-10-3-6-13-26(21)34-19-8-7-18-32-25-12-5-4-11-24(25)31-27(32)20-30-28(33)22-14-16-23(29)17-15-22/h2-6,10-17H,1,7-9,18-20H2,(H,30,33)
InChIKeyFWJKDIYEKUFJKP-UHFFFAOYSA-N
XLogP6.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.32
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-chloro-N-[[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17009061
4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17009252
4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17009224
4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17009226
4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
CID 17009240
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-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009199
4-bromo-N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009200
4-bromo-N-[[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009197
4-bromo-N-[[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009198

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide (CID 17009251) is 4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide is C=CCc1ccccc1OCCCCn1c(CNC(=O)c2ccc(Br)cc2)nc2ccccc21.
What is the InChIKey of 4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The InChIKey is FWJKDIYEKUFJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O2/c1-2-9-21-10-3-6-13-26(21)34-19-8-7-18-32-25-12-5-4-11-24(25)31-27(32)20-30-28(33)22-14-16-23(29)17-15-22/h2-6,10-17H,1,7-9,18-20H2,(H,30,33).
What are the key properties of 4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 518.46 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17009251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).