(3R,4R)-3,4-diphenylazepane;ethane

C22H33N — CID 123989610

IUPAC(3R,4R)-3,4-diphenylazepane;ethane
SMILESCC.CC.c1ccc([C@@H]2CCCNC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C18H21N.2C2H6/c1-3-8-15(9-4-1)17-12-7-13-19-14-18(17)16-10-5-2-6-11-16;2*1-2/h1-6,8-11,17-19H,7,12-14H2;2*1-2H3/t17-,18-;;/m0../s1
InChIKeyGFGIJGXORVDGPO-MPGISEFESA-N
MW311.51 g/mol
LogP5.99
Rot. Bonds2

About (3R,4R)-3,4-diphenylazepane;ethane

(3R,4R)-3,4-diphenylazepane;ethane (PubChem CID 123989610) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is (3R,4R)-3,4-diphenylazepane;ethane.

Molecular Properties

Compound Name(3R,4R)-3,4-diphenylazepane;ethane
PubChem CID123989610
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name(3R,4R)-3,4-diphenylazepane;ethane
SMILESCC.CC.c1ccc([C@@H]2CCCNC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C18H21N.2C2H6/c1-3-8-15(9-4-1)17-12-7-13-19-14-18(17)16-10-5-2-6-11-16;2*1-2/h1-6,8-11,17-19H,7,12-14H2;2*1-2H3/t17-,18-;;/m0../s1
InChIKeyGFGIJGXORVDGPO-MPGISEFESA-N
XLogP5.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-methylphenyl)-3-phenylpiperidine
CID 79312119
(3R,4R)-4-methyl-3-phenylpiperidine
CID 129371451
ethane;3-phenylpyrrolidine
CID 91032726
(4R)-3-methyl-4-phenylpiperidine
CID 142163683
4-(3-chloro-4-methylphenyl)-3-phenylpiperidine
CID 106819222
4-ethyl-3-phenylpiperidine
CID 175022073
(3R,4S)-N-methyl-3-phenylpiperidin-4-amine
CID 91006555
(3R,4R)-3-phenyl-4-[4-(trifluoromethyl)phenyl]piperidine
CID 14181100
(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]piperidine
CID 56605871
4-(2,3-dimethylphenyl)-3-phenylpiperidine
CID 79309119
2-chloro-3-phenylpiperidine
CID 89323539
[(2R,3R)-3-phenylpiperidin-2-yl]methanamine
CID 66811554

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-diphenylazepane;ethane?
The IUPAC name of (3R,4R)-3,4-diphenylazepane;ethane (CID 123989610) is (3R,4R)-3,4-diphenylazepane;ethane.
What is the SMILES notation for (3R,4R)-3,4-diphenylazepane;ethane?
The canonical SMILES for (3R,4R)-3,4-diphenylazepane;ethane is CC.CC.c1ccc([C@@H]2CCCNC[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3R,4R)-3,4-diphenylazepane;ethane?
The InChIKey is GFGIJGXORVDGPO-MPGISEFESA-N. The full InChI is InChI=1S/C18H21N.2C2H6/c1-3-8-15(9-4-1)17-12-7-13-19-14-18(17)16-10-5-2-6-11-16;2*1-2/h1-6,8-11,17-19H,7,12-14H2;2*1-2H3/t17-,18-;;/m0../s1.
What are the key properties of (3R,4R)-3,4-diphenylazepane;ethane?
(3R,4R)-3,4-diphenylazepane;ethane has a molecular weight of 311.51 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-diphenylazepane;ethane is sourced from PubChem (CID 123989610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).