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

C18H28N2O2 — CID 112972579

IUPACN-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide
SMILESCC(C)c1ccc(OCCNC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H28N2O2/c1-15(2)16-7-9-17(10-8-16)22-14-11-19-18(21)20-12-5-3-4-6-13-20/h7-10,15H,3-6,11-14H2,1-2H3,(H,19,21)
InChIKeyRQCBCHBVRIDPGO-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.77
Rot. Bonds5

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

N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide (PubChem CID 112972579) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide
PubChem CID112972579
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC NameN-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide
SMILESCC(C)c1ccc(OCCNC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H28N2O2/c1-15(2)16-7-9-17(10-8-16)22-14-11-19-18(21)20-12-5-3-4-6-13-20/h7-10,15H,3-6,11-14H2,1-2H3,(H,19,21)
InChIKeyRQCBCHBVRIDPGO-UHFFFAOYSA-N
XLogP3.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.77
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

4-ethyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboxamide
CID 112972518
N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
CID 112970074
N-[3-(4-methylphenoxy)propyl]azepane-1-carboxamide
CID 108881332
N-[3-(4-tert-butylphenoxy)propyl]pyrrolidine-1-carboxamide
CID 108882798
N-[2-(3,5-dimethoxyphenoxy)ethyl]piperidine-1-carboxamide
CID 112975604
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 111928678
N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide
CID 112976355
1-amino-N-[2-(4-propan-2-ylphenoxy)ethyl]cyclohexane-1-carboxamide
CID 119296017
1-amino-N-[2-(4-propan-2-ylphenoxy)ethyl]cyclopentane-1-carboxamide
CID 119296010
2-hydroxy-N-[2-(4-propan-2-ylphenoxy)ethyl]acetamide
CID 94687173
N-[2-(4-chlorophenoxy)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111437978
2-ethyl-N-[2-(4-propan-2-ylphenoxy)ethyl]butanamide
CID 113100320

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide?
The IUPAC name of N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide (CID 112972579) is N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide.
What is the SMILES notation for N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide?
The canonical SMILES for N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide is CC(C)c1ccc(OCCNC(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide?
The InChIKey is RQCBCHBVRIDPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-15(2)16-7-9-17(10-8-16)22-14-11-19-18(21)20-12-5-3-4-6-13-20/h7-10,15H,3-6,11-14H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide?
N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide has a molecular weight of 304.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 112972579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).