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

C31H36ClN3O2 — CID 16982662

IUPACN-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCCc2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C31H36ClN3O2/c1-21-13-14-26(22(2)18-21)31(36)33-15-9-12-29-34-27-10-5-6-11-28(27)35(29)16-7-8-17-37-25-19-23(3)30(32)24(4)20-25/h5-6,10-11,13-14,18-20H,7-9,12,15-17H2,1-4H3,(H,33,36)
InChIKeyRAILFNRCZBFBAS-UHFFFAOYSA-N
MW518.10 g/mol
LogP7.15
Rot. Bonds11

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

N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide (PubChem CID 16982662) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
PubChem CID16982662
Molecular FormulaC31H36ClN3O2
Molecular Weight518.10 g/mol
Exact Mass517.25
IUPAC NameN-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCCc2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C31H36ClN3O2/c1-21-13-14-26(22(2)18-21)31(36)33-15-9-12-29-34-27-10-5-6-11-28(27)35(29)16-7-8-17-37-25-19-23(3)30(32)24(4)20-25/h5-6,10-11,13-14,18-20H,7-9,12,15-17H2,1-4H3,(H,33,36)
InChIKeyRAILFNRCZBFBAS-UHFFFAOYSA-N
XLogP7.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 57.15
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-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
CID 16982596
N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
CID 16984338
4-chloro-N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16984640
2,4-dimethyl-N-[3-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16982579
2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976118
2,4-dimethyl-N-[5-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989680
N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
CID 16989701
N-[3-(1-hexylbenzimidazol-2-yl)propyl]-2,4-dimethylbenzamide
CID 16982514
2,4-dimethyl-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16982516
(Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987180
2,4-dimethyl-N-[2-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976391
2,4-dimethyl-N-[3-[1-(3-phenylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 16982550

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide (CID 16982662) is N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NCCCc2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)c(C)c1.
What is the InChIKey of N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide?
The InChIKey is RAILFNRCZBFBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-21-13-14-26(22(2)18-21)31(36)33-15-9-12-29-34-27-10-5-6-11-28(27)35(29)16-7-8-17-37-25-19-23(3)30(32)24(4)20-25/h5-6,10-11,13-14,18-20H,7-9,12,15-17H2,1-4H3,(H,33,36).
What are the key properties of N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide?
N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide has a molecular weight of 518.10 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 16982662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).