N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide

C29H33N3O3 — CID 17010157

IUPACN-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C)c2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C29H33N3O3/c1-20(30-28(33)21-9-8-10-24(19-21)34-5)27-31-25-11-6-7-12-26(25)32(27)17-18-35-23-15-13-22(14-16-23)29(2,3)4/h6-16,19-20H,17-18H2,1-5H3,(H,30,33)
InChIKeyCVGQRNVJNGBPBH-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.91
Rot. Bonds8

About N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide

N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide (PubChem CID 17010157) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
PubChem CID17010157
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC NameN-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C)c2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C29H33N3O3/c1-20(30-28(33)21-9-8-10-24(19-21)34-5)27-31-25-11-6-7-12-26(25)32(27)17-18-35-23-15-13-22(14-16-23)29(2,3)4/h6-16,19-20H,17-18H2,1-5H3,(H,30,33)
InChIKeyCVGQRNVJNGBPBH-UHFFFAOYSA-N
XLogP5.91
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide
CID 17010475
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009740
3-methoxy-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 17010214
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide
CID 17010530
4-methoxy-N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009703
N-[1-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010183
N-[1-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010137
N-[1-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16969373
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16969371
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 16966730
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967527

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide (CID 17010157) is N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(C)c2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide?
The InChIKey is CVGQRNVJNGBPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-20(30-28(33)21-9-8-10-24(19-21)34-5)27-31-25-11-6-7-12-26(25)32(27)17-18-35-23-15-13-22(14-16-23)29(2,3)4/h6-16,19-20H,17-18H2,1-5H3,(H,30,33).
What are the key properties of N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide?
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide has a molecular weight of 471.60 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 17010157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).