N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide

C28H31N3O2 — CID 16977648

IUPACN-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccc(C)cc2C)c1
InChIInChI=1S/C28H31N3O2/c1-20-8-6-9-23(19-20)28(32)29-15-14-27-30-24-10-4-5-11-25(24)31(27)16-7-17-33-26-13-12-21(2)18-22(26)3/h4-6,8-13,18-19H,7,14-17H2,1-3H3,(H,29,32)
InChIKeyHJXLCIWOJNIUQO-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.40
Rot. Bonds9

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

N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide (PubChem CID 16977648) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
PubChem CID16977648
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccc(C)cc2C)c1
InChIInChI=1S/C28H31N3O2/c1-20-8-6-9-23(19-20)28(32)29-15-14-27-30-24-10-4-5-11-25(24)31(27)16-7-17-33-26-13-12-21(2)18-22(26)3/h4-6,8-13,18-19H,7,14-17H2,1-3H3,(H,29,32)
InChIKeyHJXLCIWOJNIUQO-UHFFFAOYSA-N
XLogP5.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.40
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-[2-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975810
N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
CID 16976894
3-bromo-N-[3-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16983404
3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977974
N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
CID 16990293
N-[3-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide
CID 16964498
3,4-dimethoxy-N-[2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976904
3-methoxy-N-[2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16978144
3-methoxy-N-[2-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16978161
2-(3,4-dimethoxyphenyl)-N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979792
N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965958
2,4-dimethyl-N-[3-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16982579

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide (CID 16977648) is N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccc(C)cc2C)c1.
What is the InChIKey of N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide?
The InChIKey is HJXLCIWOJNIUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-20-8-6-9-23(19-20)28(32)29-15-14-27-30-24-10-4-5-11-25(24)31(27)16-7-17-33-26-13-12-21(2)18-22(26)3/h4-6,8-13,18-19H,7,14-17H2,1-3H3,(H,29,32).
What are the key properties of N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide?
N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide has a molecular weight of 441.58 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 16977648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).