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

C18H18Cl2N2O — CID 7407907

IUPAC(NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine
SMILESC[C@H]1/C(=N/O)C[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2N2O/c1-11-16(22-23)10-17(12-2-6-14(19)7-3-12)21-18(11)13-4-8-15(20)9-5-13/h2-9,11,17-18,21,23H,10H2,1H3/b22-16+/t11-,17-,18-/m0/s1
InChIKeyIXJNSRRYDLWBGA-GAGMSVBCSA-N
MW349.26 g/mol
LogP5.24
Rot. Bonds2

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

(NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine (PubChem CID 7407907) has the molecular formula C18H18Cl2N2O and a molecular weight of 349.26 g/mol. Its IUPAC name is (NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine
PubChem CID7407907
Molecular FormulaC18H18Cl2N2O
Molecular Weight349.26 g/mol
Exact Mass348.08
IUPAC Name(NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine
SMILESC[C@H]1/C(=N/O)C[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2N2O/c1-11-16(22-23)10-17(12-2-6-14(19)7-3-12)21-18(11)13-4-8-15(20)9-5-13/h2-9,11,17-18,21,23H,10H2,1H3/b22-16+/t11-,17-,18-/m0/s1
InChIKeyIXJNSRRYDLWBGA-GAGMSVBCSA-N
XLogP5.24
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.26
LogP ≤ 55.24
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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Related Compounds

(NE)-N-[(2R,3S,6R)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine
CID 6341275
(NZ)-N-[3-methyl-2,6-bis(4-methylphenyl)piperidin-4-ylidene]hydroxylamine
CID 171985956
N-[3-methyl-2,6-bis(4-methylphenyl)piperidin-4-ylidene]hydroxylamine
CID 4711818
(NZ)-N-[(2R,3S,6S)-3-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 5400258
(NZ)-N-[(2R,3R,6S)-3-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 7243018
6-(4-chlorophenyl)-3-methyl-2-(4-methylphenyl)piperidin-4-one
CID 10018492
(4Z)-4-hydroxyimino-2,6-bis(4-methylphenyl)piperidin-3-ol
CID 43831630
2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ol
CID 4518766
N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
CID 46880793
(NE)-N-[(2R,3R,6S)-3-ethyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 7664206
(NE)-N-[(2R,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine
CID 124579698
(NE)-N-[(2S,3S,5R,6R)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-4-ylidene]hydroxylamine
CID 7243105

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine (CID 7407907) is (NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine is C[C@H]1/C(=N/O)C[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine?
The InChIKey is IXJNSRRYDLWBGA-GAGMSVBCSA-N. The full InChI is InChI=1S/C18H18Cl2N2O/c1-11-16(22-23)10-17(12-2-6-14(19)7-3-12)21-18(11)13-4-8-15(20)9-5-13/h2-9,11,17-18,21,23H,10H2,1H3/b22-16+/t11-,17-,18-/m0/s1.
What are the key properties of (NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine?
(NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine has a molecular weight of 349.26 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2S,3R,6S)-2,6-bis(4-chlorophenyl)-3-methylpiperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 7407907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).