N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide

C30H34ClN3O2 — CID 17010530

IUPACN-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide
SMILESCC(NC(=O)c1cccc(Cl)c1)c1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H34ClN3O2/c1-21(32-29(35)22-10-9-11-24(31)20-22)28-33-26-12-5-6-13-27(26)34(28)18-7-8-19-36-25-16-14-23(15-17-25)30(2,3)4/h5-6,9-17,20-21H,7-8,18-19H2,1-4H3,(H,32,35)
InChIKeyPSDSWGSXXVADHN-UHFFFAOYSA-N
MW504.07 g/mol
LogP7.34
Rot. Bonds9

About N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide

N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide (PubChem CID 17010530) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide
PubChem CID17010530
Molecular FormulaC30H34ClN3O2
Molecular Weight504.07 g/mol
Exact Mass503.23
IUPAC NameN-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide
SMILESCC(NC(=O)c1cccc(Cl)c1)c1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H34ClN3O2/c1-21(32-29(35)22-10-9-11-24(31)20-22)28-33-26-12-5-6-13-27(26)34(28)18-7-8-19-36-25-16-14-23(15-17-25)30(2,3)4/h5-6,9-17,20-21H,7-8,18-19H2,1-4H3,(H,32,35)
InChIKeyPSDSWGSXXVADHN-UHFFFAOYSA-N
XLogP7.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 57.34
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-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide
CID 17010475
3-chloro-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010498
3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010504
N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010184
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009740
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010157
N-[1-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967368
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967582
3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967105
N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
CID 16983585
3-chloro-N-[1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010465
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970226

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide?
The IUPAC name of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide (CID 17010530) is N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide.
What is the SMILES notation for N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide?
The canonical SMILES for N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide is CC(NC(=O)c1cccc(Cl)c1)c1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide?
The InChIKey is PSDSWGSXXVADHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-21(32-29(35)22-10-9-11-24(31)20-22)28-33-26-12-5-6-13-27(26)34(28)18-7-8-19-36-25-16-14-23(15-17-25)30(2,3)4/h5-6,9-17,20-21H,7-8,18-19H2,1-4H3,(H,32,35).
What are the key properties of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide?
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide has a molecular weight of 504.07 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide is sourced from PubChem (CID 17010530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).