N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide

C28H31N3O — CID 16967041

IUPACN-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)c2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C28H31N3O/c1-19-9-8-10-22(17-19)27(32)29-20(2)26-30-24-11-6-7-12-25(24)31(26)18-21-13-15-23(16-14-21)28(3,4)5/h6-17,20H,18H2,1-5H3,(H,29,32)
InChIKeyTUKYLRZZFGQLDC-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.18
Rot. Bonds5

About N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide

N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide (PubChem CID 16967041) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
PubChem CID16967041
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC NameN-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)c2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C28H31N3O/c1-19-9-8-10-22(17-19)27(32)29-20(2)26-30-24-11-6-7-12-25(24)31(26)18-21-13-15-23(16-14-21)28(3,4)5/h6-17,20H,18H2,1-5H3,(H,29,32)
InChIKeyTUKYLRZZFGQLDC-UHFFFAOYSA-N
XLogP6.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 16967031
N-[1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 4754932
N-[1-[1-[2-(tert-butylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 17029726
3-methyl-N-[1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967026
N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]acetamide
CID 16968118
methyl 2-[2-[1-[(3-methylbenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 16967151
N-[1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965407
N-[1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 16967032
N-[1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967343
N-[1-[1-[2-(diethylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 16967131
3,4-dimethoxy-N-[1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009968
3-bromo-N-[1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010286

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide (CID 16967041) is N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(C)c2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide?
The InChIKey is TUKYLRZZFGQLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-19-9-8-10-22(17-19)27(32)29-20(2)26-30-24-11-6-7-12-25(24)31(26)18-21-13-15-23(16-14-21)28(3,4)5/h6-17,20H,18H2,1-5H3,(H,29,32).
What are the key properties of N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide?
N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide has a molecular weight of 425.58 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 16967041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).