(NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine

C23H28N2O3 — CID 71456794

IUPAC(NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine
SMILESC=CCN1C(c2ccc(OC)cc2)[C@H](C)/C(=N/O)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H28N2O3/c1-5-14-25-22(17-6-10-19(27-3)11-7-17)15-21(24-26)16(2)23(25)18-8-12-20(28-4)13-9-18/h5-13,16,22-23,26H,1,14-15H2,2-4H3/b24-21+/t16-,22+,23?/m1/s1
InChIKeyOUTPDDGPQLCCSQ-QJBMGMRJSA-N
MW380.49 g/mol
LogP4.84
Rot. Bonds6

About (NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine

(NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine (PubChem CID 71456794) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine
PubChem CID71456794
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine
SMILESC=CCN1C(c2ccc(OC)cc2)[C@H](C)/C(=N/O)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H28N2O3/c1-5-14-25-22(17-6-10-19(27-3)11-7-17)15-21(24-26)16(2)23(25)18-8-12-20(28-4)13-9-18/h5-13,16,22-23,26H,1,14-15H2,2-4H3/b24-21+/t16-,22+,23?/m1/s1
InChIKeyOUTPDDGPQLCCSQ-QJBMGMRJSA-N
XLogP4.84
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine (CID 71456794) is (NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine is C=CCN1C(c2ccc(OC)cc2)[C@H](C)/C(=N/O)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine?
The InChIKey is OUTPDDGPQLCCSQ-QJBMGMRJSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-5-14-25-22(17-6-10-19(27-3)11-7-17)15-21(24-26)16(2)23(25)18-8-12-20(28-4)13-9-18/h5-13,16,22-23,26H,1,14-15H2,2-4H3/b24-21+/t16-,22+,23?/m1/s1.
What are the key properties of (NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine?
(NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine has a molecular weight of 380.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R,3S,6S)-2,6-bis(4-methoxyphenyl)-3-methyl-1-prop-2-enylpiperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 71456794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).