(NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine

C22H26N2O4 — CID 98392642

IUPAC(NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine
SMILESCOc1ccc(/C=C2\CCC[C@H]([C@H](NO)c3ccc(OC)cc3)\C2=N/O)cc1
InChIInChI=1S/C22H26N2O4/c1-27-18-10-6-15(7-11-18)14-17-4-3-5-20(22(17)24-26)21(23-25)16-8-12-19(28-2)13-9-16/h6-14,20-21,23,25-26H,3-5H2,1-2H3/b17-14+,24-22-/t20-,21-/m1/s1
InChIKeyLSPQAPMSPVMUIX-MFSPSVFYSA-N
MW382.46 g/mol
LogP4.44
Rot. Bonds6

About (NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine

(NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine (PubChem CID 98392642) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine
PubChem CID98392642
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine
SMILESCOc1ccc(/C=C2\CCC[C@H]([C@H](NO)c3ccc(OC)cc3)\C2=N/O)cc1
InChIInChI=1S/C22H26N2O4/c1-27-18-10-6-15(7-11-18)14-17-4-3-5-20(22(17)24-26)21(23-25)16-8-12-19(28-2)13-9-16/h6-14,20-21,23,25-26H,3-5H2,1-2H3/b17-14+,24-22-/t20-,21-/m1/s1
InChIKeyLSPQAPMSPVMUIX-MFSPSVFYSA-N
XLogP4.44
TPSA83.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine (CID 98392642) is (NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine is COc1ccc(/C=C2\CCC[C@H]([C@H](NO)c3ccc(OC)cc3)\C2=N/O)cc1.
What is the InChIKey of (NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine?
The InChIKey is LSPQAPMSPVMUIX-MFSPSVFYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-18-10-6-15(7-11-18)14-17-4-3-5-20(22(17)24-26)21(23-25)16-8-12-19(28-2)13-9-16/h6-14,20-21,23,25-26H,3-5H2,1-2H3/b17-14+,24-22-/t20-,21-/m1/s1.
What are the key properties of (NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine?
(NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine has a molecular weight of 382.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine is sourced from PubChem (CID 98392642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).