(NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine

C20H26N4O2 — CID 11849298

IUPAC(NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine
SMILESCOC(CN1CCN(c2ccccn2)CC1)/C(=N/O)c1cccc(C)c1
InChIInChI=1S/C20H26N4O2/c1-16-6-5-7-17(14-16)20(22-25)18(26-2)15-23-10-12-24(13-11-23)19-8-3-4-9-21-19/h3-9,14,18,25H,10-13,15H2,1-2H3/b22-20+
InChIKeyCRPDSGPIDWBZJJ-LSDHQDQOSA-N
MW354.45 g/mol
LogP2.41
Rot. Bonds6

About (NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine

(NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine (PubChem CID 11849298) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine
PubChem CID11849298
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine
SMILESCOC(CN1CCN(c2ccccn2)CC1)/C(=N/O)c1cccc(C)c1
InChIInChI=1S/C20H26N4O2/c1-16-6-5-7-17(14-16)20(22-25)18(26-2)15-23-10-12-24(13-11-23)19-8-3-4-9-21-19/h3-9,14,18,25H,10-13,15H2,1-2H3/b22-20+
InChIKeyCRPDSGPIDWBZJJ-LSDHQDQOSA-N
XLogP2.41
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
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-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine (CID 11849298) is (NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine is COC(CN1CCN(c2ccccn2)CC1)/C(=N/O)c1cccc(C)c1.
What is the InChIKey of (NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine?
The InChIKey is CRPDSGPIDWBZJJ-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-16-6-5-7-17(14-16)20(22-25)18(26-2)15-23-10-12-24(13-11-23)19-8-3-4-9-21-19/h3-9,14,18,25H,10-13,15H2,1-2H3/b22-20+.
What are the key properties of (NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine?
(NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine has a molecular weight of 354.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-methoxy-1-(3-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine is sourced from PubChem (CID 11849298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).