(NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine

C22H28N2O5 — CID 7243042

IUPAC(NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine
SMILESCOc1ccc(OC)c([C@@H]2C/C(=N\O)[C@H](C)[C@H](c3cc(OC)ccc3OC)N2)c1
InChIInChI=1S/C22H28N2O5/c1-13-18(24-25)12-19(16-10-14(26-2)6-8-20(16)28-4)23-22(13)17-11-15(27-3)7-9-21(17)29-5/h6-11,13,19,22-23,25H,12H2,1-5H3/b24-18+/t13-,19-,22+/m0/s1
InChIKeyDGORHNKKUOXTDZ-FHGKDRAXSA-N
MW400.48 g/mol
LogP3.96
Rot. Bonds6

About (NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine

(NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine (PubChem CID 7243042) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine
PubChem CID7243042
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine
SMILESCOc1ccc(OC)c([C@@H]2C/C(=N\O)[C@H](C)[C@H](c3cc(OC)ccc3OC)N2)c1
InChIInChI=1S/C22H28N2O5/c1-13-18(24-25)12-19(16-10-14(26-2)6-8-20(16)28-4)23-22(13)17-11-15(27-3)7-9-21(17)29-5/h6-11,13,19,22-23,25H,12H2,1-5H3/b24-18+/t13-,19-,22+/m0/s1
InChIKeyDGORHNKKUOXTDZ-FHGKDRAXSA-N
XLogP3.96
TPSA81.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(2,5-dimethoxyphenyl)azetidine
CID 55295985
2-(2,5-dimethoxyphenyl)-4,7-dimethyl-2,3-dihydro-1H-indole
CID 3436838
N-[2,6-bis(4-methoxyphenyl)-3-propan-2-ylpiperidin-4-ylidene]hydroxylamine
CID 2870022
2,6-bis(2,5-dimethoxyphenyl)-3,4,5-trimethylpiperidin-4-ol;oxalic acid
CID 126476640
5-(2,5-dimethoxyphenyl)-2-methylmorpholine
CID 82291906
(2R,3S,5S,6S)-2,6-bis(2,4-dimethoxyphenyl)-3,5-dimethylpiperidin-4-one
CID 7373110
(2R,3S,5S,6S)-2,6-bis(2,5-dimethoxyphenyl)-3,5-dimethyl-4-prop-2-enylpiperidin-4-ol
CID 51922150
2-[(2R,6S)-6-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-4-yl]phenol
CID 136845462
2-[(2S,6R)-6-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-4-yl]phenol
CID 136845465
(4R)-4-(2,5-dimethoxyphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184283
3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide
CID 66224688
4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 63938447

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine (CID 7243042) is (NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine is COc1ccc(OC)c([C@@H]2C/C(=N\O)[C@H](C)[C@H](c3cc(OC)ccc3OC)N2)c1.
What is the InChIKey of (NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine?
The InChIKey is DGORHNKKUOXTDZ-FHGKDRAXSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-13-18(24-25)12-19(16-10-14(26-2)6-8-20(16)28-4)23-22(13)17-11-15(27-3)7-9-21(17)29-5/h6-11,13,19,22-23,25H,12H2,1-5H3/b24-18+/t13-,19-,22+/m0/s1.
What are the key properties of (NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine?
(NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine has a molecular weight of 400.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R,3R,6S)-2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 7243042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).