N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

C28H38N2O3 — CID 54783710

IUPACN-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C28H38N2O3/c1-21-13-14-22(2)25(19-21)33-18-10-15-28(3,4)27(32)29-24-12-9-11-23(20-24)26(31)30-16-7-5-6-8-17-30/h9,11-14,19-20H,5-8,10,15-18H2,1-4H3,(H,29,32)
InChIKeyJWSNUAPSNRUKPW-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.14
Rot. Bonds8

About N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (PubChem CID 54783710) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
PubChem CID54783710
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C28H38N2O3/c1-21-13-14-22(2)25(19-21)33-18-10-15-28(3,4)27(32)29-24-12-9-11-23(20-24)26(31)30-16-7-5-6-8-17-30/h9,11-14,19-20H,5-8,10,15-18H2,1-4H3,(H,29,32)
InChIKeyJWSNUAPSNRUKPW-UHFFFAOYSA-N
XLogP6.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 54783726
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[4-(morpholine-4-carbonyl)phenyl]pentanamide
CID 54783853
N-(3-chlorophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783647
N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide
CID 54783884
5-(2,5-dimethylphenoxy)-N-(3-fluorophenyl)-2,2-dimethylpentanamide
CID 54788669
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-N-methylbenzamide
CID 54783734
N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783495
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-phenoxyphenyl)pentanamide
CID 54783509
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
N-[1-[3,4-bis(ethenyl)benzoyl]piperidin-4-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 142457535
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (CID 54783710) is N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The InChIKey is JWSNUAPSNRUKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-21-13-14-22(2)25(19-21)33-18-10-15-28(3,4)27(32)29-24-12-9-11-23(20-24)26(31)30-16-7-5-6-8-17-30/h9,11-14,19-20H,5-8,10,15-18H2,1-4H3,(H,29,32).
What are the key properties of N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide has a molecular weight of 450.62 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepane-1-carbonyl)phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is sourced from PubChem (CID 54783710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).