N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide

C27H28ClN3O2 — CID 17007056

IUPACN-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C27H28ClN3O2/c1-19-9-14-23(20(2)17-19)27(32)29-18-26-30-24-7-3-4-8-25(24)31(26)15-5-6-16-33-22-12-10-21(28)11-13-22/h3-4,7-14,17H,5-6,15-16,18H2,1-2H3,(H,29,32)
InChIKeyBLSQTZMFHQRJFZ-UHFFFAOYSA-N
MW461.99 g/mol
LogP6.10
Rot. Bonds9

About N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide

N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide (PubChem CID 17007056) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
PubChem CID17007056
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC NameN-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C27H28ClN3O2/c1-19-9-14-23(20(2)17-19)27(32)29-18-26-30-24-7-3-4-8-25(24)31(26)15-5-6-16-33-22-12-10-21(28)11-13-22/h3-4,7-14,17H,5-6,15-16,18H2,1-2H3,(H,29,32)
InChIKeyBLSQTZMFHQRJFZ-UHFFFAOYSA-N
XLogP6.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 56.10
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

2,4-dimethyl-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007092
N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007057
N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
CID 16982596
N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007029
N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007021
2,4-dimethyl-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17006996
2-chloro-N-[[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17007500
2,4-dimethyl-N-[(1-nonylbenzimidazol-2-yl)methyl]benzamide
CID 17006948
2-methyl-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17006889
2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 16971175
N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
CID 16982662
2-methoxy-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007722

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide (CID 17007056) is N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NCc2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide?
The InChIKey is BLSQTZMFHQRJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-19-9-14-23(20(2)17-19)27(32)29-18-26-30-24-7-3-4-8-25(24)31(26)15-5-6-16-33-22-12-10-21(28)11-13-22/h3-4,7-14,17H,5-6,15-16,18H2,1-2H3,(H,29,32).
What are the key properties of N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide?
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide has a molecular weight of 461.99 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 17007056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).