(NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine

C17H24N2O2 — CID 114509597

IUPAC(NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine
SMILESCCC1CN(CC2Cc3cc(C)ccc3O2)CC/C1=N\O
InChIInChI=1S/C17H24N2O2/c1-3-13-10-19(7-6-16(13)18-20)11-15-9-14-8-12(2)4-5-17(14)21-15/h4-5,8,13,15,20H,3,6-7,9-11H2,1-2H3/b18-16+
InChIKeyNCDOIMRPDUBYMM-FBMGVBCBSA-N
MW288.39 g/mol
LogP2.86
Rot. Bonds3

About (NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine

(NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine (PubChem CID 114509597) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine
PubChem CID114509597
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine
SMILESCCC1CN(CC2Cc3cc(C)ccc3O2)CC/C1=N\O
InChIInChI=1S/C17H24N2O2/c1-3-13-10-19(7-6-16(13)18-20)11-15-9-14-8-12(2)4-5-17(14)21-15/h4-5,8,13,15,20H,3,6-7,9-11H2,1-2H3/b18-16+
InChIKeyNCDOIMRPDUBYMM-FBMGVBCBSA-N
XLogP2.86
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine (CID 114509597) is (NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine is CCC1CN(CC2Cc3cc(C)ccc3O2)CC/C1=N\O.
What is the InChIKey of (NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine?
The InChIKey is NCDOIMRPDUBYMM-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-13-10-19(7-6-16(13)18-20)11-15-9-14-8-12(2)4-5-17(14)21-15/h4-5,8,13,15,20H,3,6-7,9-11H2,1-2H3/b18-16+.
What are the key properties of (NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine?
(NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine has a molecular weight of 288.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 114509597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).