(NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine

C16H18N2O2 — CID 6339675

IUPAC(NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
SMILESCCCc1noc2c1/C(=N/O)C[C@H](c1ccccc1)C2
InChIInChI=1S/C16H18N2O2/c1-2-6-13-16-14(17-19)9-12(10-15(16)20-18-13)11-7-4-3-5-8-11/h3-5,7-8,12,19H,2,6,9-10H2,1H3/b17-14+/t12-/m0/s1
InChIKeyAXJATIZSPNEBAD-KNEMVRMJSA-N
MW270.33 g/mol
LogP3.54
Rot. Bonds3

About (NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine

(NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine (PubChem CID 6339675) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
PubChem CID6339675
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
SMILESCCCc1noc2c1/C(=N/O)C[C@H](c1ccccc1)C2
InChIInChI=1S/C16H18N2O2/c1-2-6-13-16-14(17-19)9-12(10-15(16)20-18-13)11-7-4-3-5-8-11/h3-5,7-8,12,19H,2,6,9-10H2,1H3/b17-14+/t12-/m0/s1
InChIKeyAXJATIZSPNEBAD-KNEMVRMJSA-N
XLogP3.54
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(6S)-3-methyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
CID 6339382
(NE)-N-[(6S)-6-phenyl-3-propyl-1,5,6,7-tetrahydroindazol-4-ylidene]hydroxylamine
CID 135850798
N-(3-ethyl-6-phenyl-1,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine
CID 648430
3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135933121
3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540329
3-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 135627572
3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540340
3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627523
3-[(3E)-3-hydroxy-3-(2-naphthalen-1-ylimino-6-oxo-4-phenylcyclohexylidene)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627568
3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135539996
(NZ)-N-(3-methyl-6-phenyl-2,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine
CID 135923483
3-[3-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540264

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine (CID 6339675) is (NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine is CCCc1noc2c1/C(=N/O)C[C@H](c1ccccc1)C2.
What is the InChIKey of (NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine?
The InChIKey is AXJATIZSPNEBAD-KNEMVRMJSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-6-13-16-14(17-19)9-12(10-15(16)20-18-13)11-7-4-3-5-8-11/h3-5,7-8,12,19H,2,6,9-10H2,1H3/b17-14+/t12-/m0/s1.
What are the key properties of (NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine?
(NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine has a molecular weight of 270.33 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine is sourced from PubChem (CID 6339675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).