N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide

C15H20F2N2O2 — CID 112976355

IUPACN-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide
SMILESO=C(NCCOc1ccc(F)c(F)c1)N1CCCCCC1
InChIInChI=1S/C15H20F2N2O2/c16-13-6-5-12(11-14(13)17)21-10-7-18-15(20)19-8-3-1-2-4-9-19/h5-6,11H,1-4,7-10H2,(H,18,20)
InChIKeyYMIAKQYOFZGKDQ-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.93
Rot. Bonds4

About N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide

N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide (PubChem CID 112976355) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide
PubChem CID112976355
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC NameN-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide
SMILESO=C(NCCOc1ccc(F)c(F)c1)N1CCCCCC1
InChIInChI=1S/C15H20F2N2O2/c16-13-6-5-12(11-14(13)17)21-10-7-18-15(20)19-8-3-1-2-4-9-19/h5-6,11H,1-4,7-10H2,(H,18,20)
InChIKeyYMIAKQYOFZGKDQ-UHFFFAOYSA-N
XLogP2.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-difluorophenoxy)ethyl]-4-(oxolan-2-yl)piperidine-1-carboxamide
CID 127996993
(3S)-3-N-[2-(3,4-difluorophenoxy)ethyl]piperidine-1,3-dicarboxamide
CID 95614768
N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
CID 112970074
1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122016449
N-[2-(3,5-dimethoxyphenoxy)ethyl]piperidine-1-carboxamide
CID 112975604
N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide
CID 112972579
N-[3-(4-methylphenoxy)propyl]azepane-1-carboxamide
CID 108881332
1-[2-(3-chloro-4-fluorophenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122016057
N-[2-(3-ethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112971818
N-[3-(4-tert-butylphenoxy)propyl]pyrrolidine-1-carboxamide
CID 108882798
cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124614733
N-[2-(3,4-difluorophenoxy)ethyl]piperidine-3-carboxamide
CID 119320549

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide?
The IUPAC name of N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide (CID 112976355) is N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide?
The canonical SMILES for N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide is O=C(NCCOc1ccc(F)c(F)c1)N1CCCCCC1.
What is the InChIKey of N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide?
The InChIKey is YMIAKQYOFZGKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c16-13-6-5-12(11-14(13)17)21-10-7-18-15(20)19-8-3-1-2-4-9-19/h5-6,11H,1-4,7-10H2,(H,18,20).
What are the key properties of N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide?
N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide has a molecular weight of 298.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 112976355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).