N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide

C29H32ClN3O4 — CID 16976937

IUPACN-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nc3ccccc3n2CCCCOc2ccc(Cl)c(C)c2)cc1OC
InChIInChI=1S/C29H32ClN3O4/c1-20-18-22(11-12-23(20)30)37-17-7-6-16-33-25-9-5-4-8-24(25)32-28(33)14-15-31-29(34)21-10-13-26(35-2)27(19-21)36-3/h4-5,8-13,18-19H,6-7,14-17H2,1-3H3,(H,31,34)
InChIKeyNZTKLBKWKHAUKT-UHFFFAOYSA-N
MW522.05 g/mol
LogP5.85
Rot. Bonds12

About N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide

N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 16976937) has the molecular formula C29H32ClN3O4 and a molecular weight of 522.05 g/mol. Its IUPAC name is N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
PubChem CID16976937
Molecular FormulaC29H32ClN3O4
Molecular Weight522.05 g/mol
Exact Mass521.21
IUPAC NameN-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nc3ccccc3n2CCCCOc2ccc(Cl)c(C)c2)cc1OC
InChIInChI=1S/C29H32ClN3O4/c1-20-18-22(11-12-23(20)30)37-17-7-6-16-33-25-9-5-4-8-24(25)32-28(33)14-15-31-29(34)21-10-13-26(35-2)27(19-21)36-3/h4-5,8-13,18-19H,6-7,14-17H2,1-3H3,(H,31,34)
InChIKeyNZTKLBKWKHAUKT-UHFFFAOYSA-N
XLogP5.85
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
CID 16976975
N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide
CID 16976272
N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983867
N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965970
3,4-dimethoxy-N-[2-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976918
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide
CID 16982940
3,4-dimethoxy-N-[2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976904
N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
CID 16990979
4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977495
2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979832
N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 16977064
2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16982786

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide (CID 16976937) is N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCc2nc3ccccc3n2CCCCOc2ccc(Cl)c(C)c2)cc1OC.
What is the InChIKey of N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is NZTKLBKWKHAUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O4/c1-20-18-22(11-12-23(20)30)37-17-7-6-16-33-25-9-5-4-8-24(25)32-28(33)14-15-31-29(34)21-10-13-26(35-2)27(19-21)36-3/h4-5,8-13,18-19H,6-7,14-17H2,1-3H3,(H,31,34).
What are the key properties of N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?
N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 522.05 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16976937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).