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

C29H32ClN3O3 — CID 16982940

IUPACN-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCCc1nc2ccccc2n1CCCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C29H32ClN3O3/c1-21-20-22(15-16-24(21)30)36-19-8-7-18-33-26-12-5-4-11-25(26)32-28(33)14-9-17-31-29(34)23-10-3-6-13-27(23)35-2/h3-6,10-13,15-16,20H,7-9,14,17-19H2,1-2H3,(H,31,34)
InChIKeyJCPJZRUJSVWTHU-UHFFFAOYSA-N
MW506.05 g/mol
LogP6.23
Rot. Bonds12

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

N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide (PubChem CID 16982940) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide
PubChem CID16982940
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC NameN-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCCc1nc2ccccc2n1CCCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C29H32ClN3O3/c1-21-20-22(15-16-24(21)30)36-19-8-7-18-33-26-12-5-4-11-25(26)32-28(33)14-9-17-31-29(34)23-10-3-6-13-27(23)35-2/h3-6,10-13,15-16,20H,7-9,14,17-19H2,1-2H3,(H,31,34)
InChIKeyJCPJZRUJSVWTHU-UHFFFAOYSA-N
XLogP6.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 56.23
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-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide
CID 16976272
2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16982786
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
N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
CID 16976937
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981501
N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide
CID 16982927
N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982436
N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16980598
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide
CID 16985303
(Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987142
N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987931

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide?
The IUPAC name of N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide (CID 16982940) is N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide?
The canonical SMILES for N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCCCc1nc2ccccc2n1CCCCOc1ccc(Cl)c(C)c1.
What is the InChIKey of N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide?
The InChIKey is JCPJZRUJSVWTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-21-20-22(15-16-24(21)30)36-19-8-7-18-33-26-12-5-4-11-25(26)32-28(33)14-9-17-31-29(34)23-10-3-6-13-27(23)35-2/h3-6,10-13,15-16,20H,7-9,14,17-19H2,1-2H3,(H,31,34).
What are the key properties of N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide?
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide has a molecular weight of 506.05 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide is sourced from PubChem (CID 16982940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).