(NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine

C21H24Cl2N2O — CID 7243105

IUPAC(NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine
SMILESCCC[C@H]1/C(=N/O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N2O/c1-3-4-18-20(25-26)13(2)19(14-5-9-16(22)10-6-14)24-21(18)15-7-11-17(23)12-8-15/h5-13,18-19,21,24,26H,3-4H2,1-2H3/b25-20+/t13-,18-,19-,21-/m0/s1
InChIKeyWETLHCJOVDJFEY-HQBDWEQISA-N
MW391.34 g/mol
LogP6.26
Rot. Bonds4

About (NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine

(NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine (PubChem CID 7243105) has the molecular formula C21H24Cl2N2O and a molecular weight of 391.34 g/mol. Its IUPAC name is (NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine
PubChem CID7243105
Molecular FormulaC21H24Cl2N2O
Molecular Weight391.34 g/mol
Exact Mass390.13
IUPAC Name(NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine
SMILESCCC[C@H]1/C(=N/O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N2O/c1-3-4-18-20(25-26)13(2)19(14-5-9-16(22)10-6-14)24-21(18)15-7-11-17(23)12-8-15/h5-13,18-19,21,24,26H,3-4H2,1-2H3/b25-20+/t13-,18-,19-,21-/m0/s1
InChIKeyWETLHCJOVDJFEY-HQBDWEQISA-N
XLogP6.26
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine (CID 7243105) is (NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine is CCC[C@H]1/C(=N/O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine?
The InChIKey is WETLHCJOVDJFEY-HQBDWEQISA-N. The full InChI is InChI=1S/C21H24Cl2N2O/c1-3-4-18-20(25-26)13(2)19(14-5-9-16(22)10-6-14)24-21(18)15-7-11-17(23)12-8-15/h5-13,18-19,21,24,26H,3-4H2,1-2H3/b25-20+/t13-,18-,19-,21-/m0/s1.
What are the key properties of (NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine?
(NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine has a molecular weight of 391.34 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 7243105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).