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

C28H30ClN3O2 — CID 17009076

IUPACN-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
SMILESCC(C)(C)c1ccc(OCCCn2c(CNC(=O)c3ccc(Cl)cc3)nc3ccccc32)cc1
InChIInChI=1S/C28H30ClN3O2/c1-28(2,3)21-11-15-23(16-12-21)34-18-6-17-32-25-8-5-4-7-24(25)31-26(32)19-30-27(33)20-9-13-22(29)14-10-20/h4-5,7-16H,6,17-19H2,1-3H3,(H,30,33)
InChIKeyCLFKYYSSHOMQPX-UHFFFAOYSA-N
MW476.02 g/mol
LogP6.39
Rot. Bonds8

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

N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide (PubChem CID 17009076) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
PubChem CID17009076
Molecular FormulaC28H30ClN3O2
Molecular Weight476.02 g/mol
Exact Mass475.20
IUPAC NameN-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
SMILESCC(C)(C)c1ccc(OCCCn2c(CNC(=O)c3ccc(Cl)cc3)nc3ccccc32)cc1
InChIInChI=1S/C28H30ClN3O2/c1-28(2,3)21-11-15-23(16-12-21)34-18-6-17-32-25-8-5-4-7-24(25)31-26(32)19-30-27(33)20-9-13-22(29)14-10-20/h4-5,7-16H,6,17-19H2,1-3H3,(H,30,33)
InChIKeyCLFKYYSSHOMQPX-UHFFFAOYSA-N
XLogP6.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 56.39
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]-4-chlorobenzamide
CID 16977216
2-chloro-N-[[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17007500
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006002
4-chloro-N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16984642
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
CID 16969578
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975801
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-methoxybenzamide
CID 17008010
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976602
3-chloro-N-[[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008310
4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008922
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-3-carboxamide
CID 16964027
4-chloro-N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17009086

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide?
The IUPAC name of N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide (CID 17009076) is N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide?
The canonical SMILES for N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide is CC(C)(C)c1ccc(OCCCn2c(CNC(=O)c3ccc(Cl)cc3)nc3ccccc32)cc1.
What is the InChIKey of N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide?
The InChIKey is CLFKYYSSHOMQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-28(2,3)21-11-15-23(16-12-21)34-18-6-17-32-25-8-5-4-7-24(25)31-26(32)19-30-27(33)20-9-13-22(29)14-10-20/h4-5,7-16H,6,17-19H2,1-3H3,(H,30,33).
What are the key properties of N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide?
N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide has a molecular weight of 476.02 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide is sourced from PubChem (CID 17009076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).