N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide

C28H39N3O2 — CID 16988872

IUPACN-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
SMILESCc1cc(C)cc(OCCCn2c(CCCCCNC(=O)C(C)(C)C)nc3ccccc32)c1
InChIInChI=1S/C28H39N3O2/c1-21-18-22(2)20-23(19-21)33-17-11-16-31-25-13-9-8-12-24(25)30-26(31)14-7-6-10-15-29-27(32)28(3,4)5/h8-9,12-13,18-20H,6-7,10-11,14-17H2,1-5H3,(H,29,32)
InChIKeyFKLKZYQHKPTISB-UHFFFAOYSA-N
MW449.64 g/mol
LogP6.00
Rot. Bonds11

About N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide

N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide (PubChem CID 16988872) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
PubChem CID16988872
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC NameN-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
SMILESCc1cc(C)cc(OCCCn2c(CCCCCNC(=O)C(C)(C)C)nc3ccccc32)c1
InChIInChI=1S/C28H39N3O2/c1-21-18-22(2)20-23(19-21)33-17-11-16-31-25-13-9-8-12-24(25)30-26(31)14-7-6-10-15-29-27(32)28(3,4)5/h8-9,12-13,18-20H,6-7,10-11,14-17H2,1-5H3,(H,29,32)
InChIKeyFKLKZYQHKPTISB-UHFFFAOYSA-N
XLogP6.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.00
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-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981475
N-[2-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16975009
N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987900
N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988874
N-[5-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988882
2-chloro-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989844
4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991626
2,2-dimethyl-N-[3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]propanamide
CID 4754850
N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988855
2,2-dimethyl-N-[2-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]propanamide
CID 3160758
N-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988910
N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-methoxyacetamide
CID 16988359

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide (CID 16988872) is N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide is Cc1cc(C)cc(OCCCn2c(CCCCCNC(=O)C(C)(C)C)nc3ccccc32)c1.
What is the InChIKey of N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide?
The InChIKey is FKLKZYQHKPTISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-21-18-22(2)20-23(19-21)33-17-11-16-31-25-13-9-8-12-24(25)30-26(31)14-7-6-10-15-29-27(32)28(3,4)5/h8-9,12-13,18-20H,6-7,10-11,14-17H2,1-5H3,(H,29,32).
What are the key properties of N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide?
N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide has a molecular weight of 449.64 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 16988872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).