(2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine

C22H27NO — CID 11067216

IUPAC(2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine
SMILESCCC[C@H](ON1CC=CCC[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO/c1-2-12-22(20-15-8-4-9-16-20)24-23-18-11-5-10-17-21(23)19-13-6-3-7-14-19/h3-9,11,13-16,21-22H,2,10,12,17-18H2,1H3/t21-,22-/m0/s1
InChIKeyQAOVTJJAZWYBPE-VXKWHMMOSA-N
MW321.46 g/mol
LogP5.85
Rot. Bonds6

About (2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine

(2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine (PubChem CID 11067216) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name(2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine
PubChem CID11067216
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine
SMILESCCC[C@H](ON1CC=CCC[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO/c1-2-12-22(20-15-8-4-9-16-20)24-23-18-11-5-10-17-21(23)19-13-6-3-7-14-19/h3-9,11,13-16,21-22H,2,10,12,17-18H2,1H3/t21-,22-/m0/s1
InChIKeyQAOVTJJAZWYBPE-VXKWHMMOSA-N
XLogP5.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(1S)-1-phenylbutoxy]-2-propylpiperidine
CID 10912755
(2R)-2-(2-methylpropyl)-1-[(1S)-1-phenylbutoxy]pyrrolidine
CID 11129540
[(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane
CID 23421756
[(3aR,7aR)-2-[(1R)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane
CID 23421755
chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine
CID 91166169
1-(1-phenylbutoxy)propan-2-ol
CID 139655590
(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
CID 124508039
CID 19876403
CID 19876403
(1R)-1-cyclohexyl-N-[(1R)-1-phenylbutoxy]pentan-1-amine
CID 10710619
[(1R)-1-ethenoxybutyl]benzene
CID 11469385
1-pentoxybutylbenzene
CID 173061669
N-(2-pentoxy-2-phenylethyl)cyclopropanamine
CID 55036631

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine?
The IUPAC name of (2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine (CID 11067216) is (2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for (2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine?
The canonical SMILES for (2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine is CCC[C@H](ON1CC=CCC[C@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine?
The InChIKey is QAOVTJJAZWYBPE-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H27NO/c1-2-12-22(20-15-8-4-9-16-20)24-23-18-11-5-10-17-21(23)19-13-6-3-7-14-19/h3-9,11,13-16,21-22H,2,10,12,17-18H2,1H3/t21-,22-/m0/s1.
What are the key properties of (2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine?
(2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine has a molecular weight of 321.46 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 11067216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).