N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide

C16H24N2O2 — CID 112970074

IUPACN-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
SMILESCc1ccc(OCCNC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H24N2O2/c1-14-6-8-15(9-7-14)20-13-10-17-16(19)18-11-4-2-3-5-12-18/h6-9H,2-5,10-13H2,1H3,(H,17,19)
InChIKeyXKRRZOVTZJCPPA-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.96
Rot. Bonds4

About N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide

N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide (PubChem CID 112970074) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
PubChem CID112970074
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC NameN-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
SMILESCc1ccc(OCCNC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H24N2O2/c1-14-6-8-15(9-7-14)20-13-10-17-16(19)18-11-4-2-3-5-12-18/h6-9H,2-5,10-13H2,1H3,(H,17,19)
InChIKeyXKRRZOVTZJCPPA-UHFFFAOYSA-N
XLogP2.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.96
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-[3-(4-methylphenoxy)propyl]azepane-1-carboxamide
CID 108881332
N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide
CID 112972579
methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate
CID 108881529
N-[3-(4-tert-butylphenoxy)propyl]pyrrolidine-1-carboxamide
CID 108882798
N-[2-(3,5-dimethoxyphenoxy)ethyl]piperidine-1-carboxamide
CID 112975604
N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide
CID 112976355
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
4-(2-hydroxyethyl)-N-[3-(4-methylphenoxy)propyl]piperazine-1-carboxamide
CID 108881347
N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide
CID 112973327
(3R)-3-N-[2-(4-methylphenoxy)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9088747
ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112970922
ethyl 4-[2-(4-ethylphenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112972060

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide (CID 112970074) is N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide is Cc1ccc(OCCNC(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide?
The InChIKey is XKRRZOVTZJCPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-14-6-8-15(9-7-14)20-13-10-17-16(19)18-11-4-2-3-5-12-18/h6-9H,2-5,10-13H2,1H3,(H,17,19).
What are the key properties of N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide?
N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide has a molecular weight of 276.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 112970074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).