(NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine

C23H30N2O — CID 98645698

IUPAC(NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
SMILESCCCCC[C@H]1/C(=N/O)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1
InChIInChI=1S/C23H30N2O/c1-3-4-7-16-20-21(24-26)17-22(18-12-8-5-9-13-18)25(2)23(20)19-14-10-6-11-15-19/h5-6,8-15,20,22-23,26H,3-4,7,16-17H2,1-2H3/b24-21+/t20-,22+,23+/m0/s1
InChIKeyBIMIEBMZQZLFKK-NAJOKNAUSA-N
MW350.51 g/mol
LogP5.83
Rot. Bonds6

About (NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine

(NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine (PubChem CID 98645698) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is (NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
PubChem CID98645698
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name(NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
SMILESCCCCC[C@H]1/C(=N/O)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1
InChIInChI=1S/C23H30N2O/c1-3-4-7-16-20-21(24-26)17-22(18-12-8-5-9-13-18)25(2)23(20)19-14-10-6-11-15-19/h5-6,8-15,20,22-23,26H,3-4,7,16-17H2,1-2H3/b24-21+/t20-,22+,23+/m0/s1
InChIKeyBIMIEBMZQZLFKK-NAJOKNAUSA-N
XLogP5.83
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine (CID 98645698) is (NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine is CCCCC[C@H]1/C(=N/O)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1.
What is the InChIKey of (NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine?
The InChIKey is BIMIEBMZQZLFKK-NAJOKNAUSA-N. The full InChI is InChI=1S/C23H30N2O/c1-3-4-7-16-20-21(24-26)17-22(18-12-8-5-9-13-18)25(2)23(20)19-14-10-6-11-15-19/h5-6,8-15,20,22-23,26H,3-4,7,16-17H2,1-2H3/b24-21+/t20-,22+,23+/m0/s1.
What are the key properties of (NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine?
(NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine has a molecular weight of 350.51 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2S,3R,6R)-1-methyl-3-pentyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 98645698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).