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

C29H32ClN3O2 — CID 16977216

IUPACN-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide
SMILESCC(C)(C)c1ccc(OCCCn2c(CCNC(=O)c3ccc(Cl)cc3)nc3ccccc32)cc1
InChIInChI=1S/C29H32ClN3O2/c1-29(2,3)22-11-15-24(16-12-22)35-20-6-19-33-26-8-5-4-7-25(26)32-27(33)17-18-31-28(34)21-9-13-23(30)14-10-21/h4-5,7-16H,6,17-20H2,1-3H3,(H,31,34)
InChIKeyUBCSQPFUONBCGX-UHFFFAOYSA-N
MW490.05 g/mol
LogP6.43
Rot. Bonds9

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

N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide (PubChem CID 16977216) has the molecular formula C29H32ClN3O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide
PubChem CID16977216
Molecular FormulaC29H32ClN3O2
Molecular Weight490.05 g/mol
Exact Mass489.22
IUPAC NameN-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide
SMILESCC(C)(C)c1ccc(OCCCn2c(CCNC(=O)c3ccc(Cl)cc3)nc3ccccc32)cc1
InChIInChI=1S/C29H32ClN3O2/c1-29(2,3)22-11-15-24(16-12-22)35-20-6-19-33-26-8-5-4-7-25(26)32-27(33)17-18-31-28(34)21-9-13-23(30)14-10-21/h4-5,7-16H,6,17-20H2,1-3H3,(H,31,34)
InChIKeyUBCSQPFUONBCGX-UHFFFAOYSA-N
XLogP6.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 56.43
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-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975801
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976602
N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
CID 17009076
4-chloro-N-[2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977241
4-chloro-N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16984642
4-methyl-N-[2-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976598
N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
CID 16983585
4-bromo-N-[2-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977496
N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974216
N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide
CID 16986499
N-[5-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991334
N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 16977095

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide (CID 16977216) is N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide is CC(C)(C)c1ccc(OCCCn2c(CCNC(=O)c3ccc(Cl)cc3)nc3ccccc32)cc1.
What is the InChIKey of N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide?
The InChIKey is UBCSQPFUONBCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O2/c1-29(2,3)22-11-15-24(16-12-22)35-20-6-19-33-26-8-5-4-7-25(26)32-27(33)17-18-31-28(34)21-9-13-23(30)14-10-21/h4-5,7-16H,6,17-20H2,1-3H3,(H,31,34).
What are the key properties of N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide?
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide has a molecular weight of 490.05 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 16977216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).