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

C30H35N3O2 — CID 16983206

IUPACN-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCCc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H35N3O2/c1-22-9-7-10-23(21-22)29(34)31-18-8-13-28-32-26-11-5-6-12-27(26)33(28)19-20-35-25-16-14-24(15-17-25)30(2,3)4/h5-7,9-12,14-17,21H,8,13,18-20H2,1-4H3,(H,31,34)
InChIKeyNFCWVWVUXCPWSB-UHFFFAOYSA-N
MW469.63 g/mol
LogP6.08
Rot. Bonds9

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

N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide (PubChem CID 16983206) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide
PubChem CID16983206
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC NameN-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCCc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H35N3O2/c1-22-9-7-10-23(21-22)29(34)31-18-8-13-28-32-26-11-5-6-12-27(26)33(28)19-20-35-25-16-14-24(15-17-25)30(2,3)4/h5-7,9-12,14-17,21H,8,13,18-20H2,1-4H3,(H,31,34)
InChIKeyNFCWVWVUXCPWSB-UHFFFAOYSA-N
XLogP6.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.08
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

3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983204
N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide
CID 16990473
N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983843
N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
CID 16983585
N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
CID 16983994
3-methoxy-N-[3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983688
3-methyl-N-[5-[1-(4-phenoxybutyl)benzimidazol-2-yl]pentyl]benzamide
CID 16990344
N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
CID 16990313
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975801
4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991607
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976602
N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
CID 16990335

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide?
The IUPAC name of N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide (CID 16983206) is N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCCc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide?
The InChIKey is NFCWVWVUXCPWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-22-9-7-10-23(21-22)29(34)31-18-8-13-28-32-26-11-5-6-12-27(26)33(28)19-20-35-25-16-14-24(15-17-25)30(2,3)4/h5-7,9-12,14-17,21H,8,13,18-20H2,1-4H3,(H,31,34).
What are the key properties of N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide?
N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide has a molecular weight of 469.63 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide is sourced from PubChem (CID 16983206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).