N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide

C32H39N3O5 — CID 16983994

IUPACN-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C32H39N3O5/c1-32(2,3)23-13-15-24(16-14-23)40-19-18-35-26-11-8-7-10-25(26)34-29(35)12-9-17-33-31(36)22-20-27(37-4)30(39-6)28(21-22)38-5/h7-8,10-11,13-16,20-21H,9,12,17-19H2,1-6H3,(H,33,36)
InChIKeyFHDNKYMJZVAGBQ-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.80
Rot. Bonds12

About N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide

N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide (PubChem CID 16983994) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
PubChem CID16983994
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC NameN-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C32H39N3O5/c1-32(2,3)23-13-15-24(16-14-23)40-19-18-35-26-11-8-7-10-25(26)34-29(35)12-9-17-33-31(36)22-20-27(37-4)30(39-6)28(21-22)38-5/h7-8,10-11,13-16,20-21H,9,12,17-19H2,1-6H3,(H,33,36)
InChIKeyFHDNKYMJZVAGBQ-UHFFFAOYSA-N
XLogP5.80
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991148
N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 16977095
N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983843
N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991118
N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-methylbenzamide
CID 16983206
3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991125
3,4,5-trimethoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991144
N-[3-(1-decylbenzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamide
CID 16983942
4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991607
N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide
CID 16990473
N-[3-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16982302
3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990960

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide (CID 16983994) is N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
The InChIKey is FHDNKYMJZVAGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-32(2,3)23-13-15-24(16-14-23)40-19-18-35-26-11-8-7-10-25(26)34-29(35)12-9-17-33-31(36)22-20-27(37-4)30(39-6)28(21-22)38-5/h7-8,10-11,13-16,20-21H,9,12,17-19H2,1-6H3,(H,33,36).
What are the key properties of N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide has a molecular weight of 545.68 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16983994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).