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

C31H37N3O2 — CID 16967582

IUPACN-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C)c1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H37N3O2/c1-22-12-6-7-13-26(22)30(35)32-23(2)29-33-27-14-8-9-15-28(27)34(29)20-10-11-21-36-25-18-16-24(17-19-25)31(3,4)5/h6-9,12-19,23H,10-11,20-21H2,1-5H3,(H,32,35)
InChIKeyGCDDDXUDROMOCK-UHFFFAOYSA-N
MW483.66 g/mol
LogP6.99
Rot. Bonds9

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

N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide (PubChem CID 16967582) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
PubChem CID16967582
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC NameN-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C)c1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H37N3O2/c1-22-12-6-7-13-26(22)30(35)32-23(2)29-33-27-14-8-9-15-28(27)34(29)20-10-11-21-36-25-18-16-24(17-19-25)31(3,4)5/h6-9,12-19,23H,10-11,20-21H2,1-5H3,(H,32,35)
InChIKeyGCDDDXUDROMOCK-UHFFFAOYSA-N
XLogP6.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.99
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

N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967527
N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967574
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009740
N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967564
N-[1-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967575
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970226
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide
CID 17010530
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16969371
N-[1-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967510
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 16966730
N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010184
N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16972127

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide (CID 16967582) is N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(C)c1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide?
The InChIKey is GCDDDXUDROMOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-22-12-6-7-13-26(22)30(35)32-23(2)29-33-27-14-8-9-15-28(27)34(29)20-10-11-21-36-25-18-16-24(17-19-25)31(3,4)5/h6-9,12-19,23H,10-11,20-21H2,1-5H3,(H,32,35).
What are the key properties of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide?
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide has a molecular weight of 483.66 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 16967582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).