N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide

C27H28ClN3O3 — CID 16976272

IUPACN-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C27H28ClN3O3/c1-19-18-20(12-13-22(19)28)34-17-7-16-31-24-10-5-4-9-23(24)30-26(31)14-15-29-27(32)21-8-3-6-11-25(21)33-2/h3-6,8-13,18H,7,14-17H2,1-2H3,(H,29,32)
InChIKeyWXWXSGULUIHHEL-UHFFFAOYSA-N
MW477.99 g/mol
LogP5.45
Rot. Bonds10

About N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide

N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide (PubChem CID 16976272) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide
PubChem CID16976272
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC NameN-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C27H28ClN3O3/c1-19-18-20(12-13-22(19)28)34-17-7-16-31-24-10-5-4-9-23(24)30-26(31)14-15-29-27(32)21-8-3-6-11-25(21)33-2/h3-6,8-13,18H,7,14-17H2,1-2H3,(H,29,32)
InChIKeyWXWXSGULUIHHEL-UHFFFAOYSA-N
XLogP5.45
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide
CID 16982940
N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
CID 16976937
2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16982786
N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16975960
2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989875
N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982406
2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976118
N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965970
N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 16977064
N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide
CID 16976257
N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide
CID 16978852
N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 16979968

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide?
The IUPAC name of N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide (CID 16976272) is N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide?
The canonical SMILES for N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(Cl)c(C)c1.
What is the InChIKey of N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide?
The InChIKey is WXWXSGULUIHHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-19-18-20(12-13-22(19)28)34-17-7-16-31-24-10-5-4-9-23(24)30-26(31)14-15-29-27(32)21-8-3-6-11-25(21)33-2/h3-6,8-13,18H,7,14-17H2,1-2H3,(H,29,32).
What are the key properties of N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide?
N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide has a molecular weight of 477.99 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 16976272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).