(2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate

C22H27NO4 — CID 57003333

IUPAC(2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate
SMILESO=C(OC(COc1ccccc1)OCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C22H27NO4/c24-22(23-15-9-1-2-10-16-23)27-21(18-25-20-13-7-4-8-14-20)26-17-19-11-5-3-6-12-19/h3-8,11-14,21H,1-2,9-10,15-18H2
InChIKeyCZIMAFRZZKUQTC-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.62
Rot. Bonds7

About (2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate

(2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate (PubChem CID 57003333) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate.

Molecular Properties

Compound Name(2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate
PubChem CID57003333
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate
SMILESO=C(OC(COc1ccccc1)OCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C22H27NO4/c24-22(23-15-9-1-2-10-16-23)27-21(18-25-20-13-7-4-8-14-20)26-17-19-11-5-3-6-12-19/h3-8,11-14,21H,1-2,9-10,15-18H2
InChIKeyCZIMAFRZZKUQTC-UHFFFAOYSA-N
XLogP4.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl piperidine-1-carboxylate
CID 158057698
(1-methoxy-2-phenylethyl) pyrrolidine-1-carboxylate
CID 151786501
[(1R)-1-benzoyloxypropyl] piperidine-1-carboxylate
CID 175255593
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
(2R,3R,4S,5R)-1,6-diphenoxy-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011292
N-phenylmethoxyazepane-1-carboxamide
CID 112689523
[phenyl-(4-phenylmethoxyphenyl)carbamoyl] pyrrolidine-1-carboxylate
CID 90928866
(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione
CID 170080971
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-2-phenoxyacetamide
CID 110347375
2-[(2-hydroxy-3-phenoxypropyl)amino]-1-piperidin-1-ylethanone
CID 115582050

Frequently Asked Questions

What is the IUPAC name of (2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate?
The IUPAC name of (2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate (CID 57003333) is (2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate.
What is the SMILES notation for (2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate?
The canonical SMILES for (2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate is O=C(OC(COc1ccccc1)OCc1ccccc1)N1CCCCCC1.
What is the InChIKey of (2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate?
The InChIKey is CZIMAFRZZKUQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c24-22(23-15-9-1-2-10-16-23)27-21(18-25-20-13-7-4-8-14-20)26-17-19-11-5-3-6-12-19/h3-8,11-14,21H,1-2,9-10,15-18H2.
What are the key properties of (2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate?
(2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenoxy-1-phenylmethoxyethyl) azepane-1-carboxylate is sourced from PubChem (CID 57003333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).