N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide

C25H33N3O2 — CID 16969570

IUPACN-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCc1ccc(OCCCCn2c(CNC(=O)C(C)(C)C)nc3ccccc32)cc1C
InChIInChI=1S/C25H33N3O2/c1-18-12-13-20(16-19(18)2)30-15-9-8-14-28-22-11-7-6-10-21(22)27-23(28)17-26-24(29)25(3,4)5/h6-7,10-13,16H,8-9,14-15,17H2,1-5H3,(H,26,29)
InChIKeyUBMFELUERFRPGF-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.17
Rot. Bonds8

About N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide

N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 16969570) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
PubChem CID16969570
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCc1ccc(OCCCCn2c(CNC(=O)C(C)(C)C)nc3ccccc32)cc1C
InChIInChI=1S/C25H33N3O2/c1-18-12-13-20(16-19(18)2)30-15-9-8-14-28-22-11-7-6-10-21(22)27-23(28)17-26-24(29)25(3,4)5/h6-7,10-13,16H,8-9,14-15,17H2,1-5H3,(H,26,29)
InChIKeyUBMFELUERFRPGF-UHFFFAOYSA-N
XLogP5.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.17
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-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16975018
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
CID 16969578
N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
CID 16969576
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981501
N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965643
2,2-dimethyl-N-[[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]methyl]propanamide
CID 16969528
N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007029
N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988874
N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide
CID 16973816
N-[2-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16975009
N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16974992
N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981475

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide (CID 16969570) is N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide is Cc1ccc(OCCCCn2c(CNC(=O)C(C)(C)C)nc3ccccc32)cc1C.
What is the InChIKey of N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is UBMFELUERFRPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-18-12-13-20(16-19(18)2)30-15-9-8-14-28-22-11-7-6-10-21(22)27-23(28)17-26-24(29)25(3,4)5/h6-7,10-13,16H,8-9,14-15,17H2,1-5H3,(H,26,29).
What are the key properties of N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide?
N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 407.56 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 16969570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).