N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide

C16H21Cl3N2O2 — CID 100689409

IUPACN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide
SMILESO=C(Nc1ccc(OCCN2CCCCCC2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl3N2O2/c17-16(18,19)15(22)20-13-5-7-14(8-6-13)23-12-11-21-9-3-1-2-4-10-21/h5-8H,1-4,9-12H2,(H,20,22)
InChIKeyHUBKJIIXIGMRMW-UHFFFAOYSA-N
MW379.72 g/mol
LogP4.25
Rot. Bonds5

About N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide

N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide (PubChem CID 100689409) has the molecular formula C16H21Cl3N2O2 and a molecular weight of 379.72 g/mol. Its IUPAC name is N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide
PubChem CID100689409
Molecular FormulaC16H21Cl3N2O2
Molecular Weight379.72 g/mol
Exact Mass378.07
IUPAC NameN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide
SMILESO=C(Nc1ccc(OCCN2CCCCCC2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl3N2O2/c17-16(18,19)15(22)20-13-5-7-14(8-6-13)23-12-11-21-9-3-1-2-4-10-21/h5-8H,1-4,9-12H2,(H,20,22)
InChIKeyHUBKJIIXIGMRMW-UHFFFAOYSA-N
XLogP4.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.72
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]acetamide
CID 133179595
2,2-dimethyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]propanamide
CID 100690251
(2S)-2-methoxy-2-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pentanamide
CID 100697324
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methoxy-2-methylpropanamide
CID 100692930
2-methoxy-2,4-dimethyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pentanamide
CID 133245908
(2R)-2-methoxy-2-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]heptanamide
CID 100701698
(2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide
CID 100741799
ethyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836577
(2R)-2-methyl-2-propoxy-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentanamide
CID 100739757
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
CID 100740929
4-methyl-2-(2-methylpropyl)-N-[4-(2-piperidin-1-ylethoxy)phenyl]-2-propoxypentanamide
CID 100740852
4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 122087184

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide (CID 100689409) is N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide is O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide?
The InChIKey is HUBKJIIXIGMRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3N2O2/c17-16(18,19)15(22)20-13-5-7-14(8-6-13)23-12-11-21-9-3-1-2-4-10-21/h5-8H,1-4,9-12H2,(H,20,22).
What are the key properties of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide?
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide has a molecular weight of 379.72 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 100689409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).