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

C26H26ClN3O2 — CID 17007160

IUPACN-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2nc3ccccc3n2CCOc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C26H26ClN3O2/c1-17-8-10-20(11-9-17)26(31)28-16-24-29-22-6-4-5-7-23(22)30(24)12-13-32-21-14-18(2)25(27)19(3)15-21/h4-11,14-15H,12-13,16H2,1-3H3,(H,28,31)
InChIKeyJLCRLCKMTPZWEH-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.62
Rot. Bonds7

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

N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide (PubChem CID 17007160) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
PubChem CID17007160
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC NameN-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2nc3ccccc3n2CCOc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C26H26ClN3O2/c1-17-8-10-20(11-9-17)26(31)28-16-24-29-22-6-4-5-7-23(22)30(24)12-13-32-21-14-18(2)25(27)19(3)15-21/h4-11,14-15H,12-13,16H2,1-3H3,(H,28,31)
InChIKeyJLCRLCKMTPZWEH-UHFFFAOYSA-N
XLogP5.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17006686
N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
CID 16984338
3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008370
N-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-4-methylbenzamide
CID 17007225
N-[5-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989332
N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976607
N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 17008426
4-chloro-N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16984640
N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
CID 17007205
4-methoxy-N-[[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008749
2,4-dimethyl-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17006996
2,4-dimethyl-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007092

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide (CID 17007160) is N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2nc3ccccc3n2CCOc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide?
The InChIKey is JLCRLCKMTPZWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-17-8-10-20(11-9-17)26(31)28-16-24-29-22-6-4-5-7-23(22)30(24)12-13-32-21-14-18(2)25(27)19(3)15-21/h4-11,14-15H,12-13,16H2,1-3H3,(H,28,31).
What are the key properties of N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide?
N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide has a molecular weight of 447.97 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 17007160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).