N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide

C31H37N3O3 — CID 17009740

IUPACN-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2nc3ccccc3n2CCCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H37N3O3/c1-22(32-30(35)23-12-16-25(36-5)17-13-23)29-33-27-10-6-7-11-28(27)34(29)20-8-9-21-37-26-18-14-24(15-19-26)31(2,3)4/h6-7,10-19,22H,8-9,20-21H2,1-5H3,(H,32,35)
InChIKeyZFNFYGSOLDQAOZ-UHFFFAOYSA-N
MW499.66 g/mol
LogP6.69
Rot. Bonds10

About N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide

N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide (PubChem CID 17009740) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
PubChem CID17009740
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC NameN-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2nc3ccccc3n2CCCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H37N3O3/c1-22(32-30(35)23-12-16-25(36-5)17-13-23)29-33-27-10-6-7-11-28(27)34(29)20-8-9-21-37-26-18-14-24(15-19-26)31(2,3)4/h6-7,10-19,22H,8-9,20-21H2,1-5H3,(H,32,35)
InChIKeyZFNFYGSOLDQAOZ-UHFFFAOYSA-N
XLogP6.69
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 56.69
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-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010184
N-[1-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009738
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010157
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide
CID 17010530
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967582
4-methoxy-N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009703
4-methoxy-N-[1-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009725
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-4-methoxybenzamide
CID 17009628
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970226
N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009735
4-methoxy-N-[1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009690
4-methyl-N-[1-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967236

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide (CID 17009740) is N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C)c2nc3ccccc3n2CCCCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide?
The InChIKey is ZFNFYGSOLDQAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-22(32-30(35)23-12-16-25(36-5)17-13-23)29-33-27-10-6-7-11-28(27)34(29)20-8-9-21-37-26-18-14-24(15-19-26)31(2,3)4/h6-7,10-19,22H,8-9,20-21H2,1-5H3,(H,32,35).
What are the key properties of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide?
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide has a molecular weight of 499.66 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 17009740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).