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

C31H36ClN3O2 — CID 16983585

IUPACN-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
SMILESCC(C)(C)c1ccc(OCCCCn2c(CCCNC(=O)c3cccc(Cl)c3)nc3ccccc32)cc1
InChIInChI=1S/C31H36ClN3O2/c1-31(2,3)24-15-17-26(18-16-24)37-21-7-6-20-35-28-13-5-4-12-27(28)34-29(35)14-9-19-33-30(36)23-10-8-11-25(32)22-23/h4-5,8,10-13,15-18,22H,6-7,9,14,19-21H2,1-3H3,(H,33,36)
InChIKeyQKBCBPIJMRTPLM-UHFFFAOYSA-N
MW518.10 g/mol
LogP7.21
Rot. Bonds11

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

N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide (PubChem CID 16983585) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
PubChem CID16983585
Molecular FormulaC31H36ClN3O2
Molecular Weight518.10 g/mol
Exact Mass517.25
IUPAC NameN-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
SMILESCC(C)(C)c1ccc(OCCCCn2c(CCCNC(=O)c3cccc(Cl)c3)nc3ccccc32)cc1
InChIInChI=1S/C31H36ClN3O2/c1-31(2,3)24-15-17-26(18-16-24)37-21-7-6-20-35-28-13-5-4-12-27(28)34-29(35)14-9-19-33-30(36)23-10-8-11-25(32)22-23/h4-5,8,10-13,15-18,22H,6-7,9,14,19-21H2,1-3H3,(H,33,36)
InChIKeyQKBCBPIJMRTPLM-UHFFFAOYSA-N
XLogP7.21
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 ≤ 57.21
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-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide
CID 16990473
N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide
CID 16983206
3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990522
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide
CID 16977216
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975801
N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide
CID 16986499
3-chloro-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983532
N-[3-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16982302
4-chloro-N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16984642
3-chloro-N-[2-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977960
N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983843
3-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990491

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide?
The IUPAC name of N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide (CID 16983585) is N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide?
The canonical SMILES for N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide is CC(C)(C)c1ccc(OCCCCn2c(CCCNC(=O)c3cccc(Cl)c3)nc3ccccc32)cc1.
What is the InChIKey of N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide?
The InChIKey is QKBCBPIJMRTPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-31(2,3)24-15-17-26(18-16-24)37-21-7-6-20-35-28-13-5-4-12-27(28)34-29(35)14-9-19-33-30(36)23-10-8-11-25(32)22-23/h4-5,8,10-13,15-18,22H,6-7,9,14,19-21H2,1-3H3,(H,33,36).
What are the key properties of N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide?
N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide has a molecular weight of 518.10 g/mol, XLogP of 7.21, 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-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide is sourced from PubChem (CID 16983585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).