(NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine

C21H27N3O — CID 14852225

IUPAC(NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine
SMILESCN1CCN(C/C(=N/O)c2cccc(CCc3ccccc3)c2)CC1
InChIInChI=1S/C21H27N3O/c1-23-12-14-24(15-13-23)17-21(22-25)20-9-5-8-19(16-20)11-10-18-6-3-2-4-7-18/h2-9,16,25H,10-15,17H2,1H3/b22-21-
InChIKeyMCRQFFIZXLTQEH-DQRAZIAOSA-N
MW337.47 g/mol
LogP2.90
Rot. Bonds6

About (NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine

(NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine (PubChem CID 14852225) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine
PubChem CID14852225
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine
SMILESCN1CCN(C/C(=N/O)c2cccc(CCc3ccccc3)c2)CC1
InChIInChI=1S/C21H27N3O/c1-23-12-14-24(15-13-23)17-21(22-25)20-9-5-8-19(16-20)11-10-18-6-3-2-4-7-18/h2-9,16,25H,10-15,17H2,1H3/b22-21-
InChIKeyMCRQFFIZXLTQEH-DQRAZIAOSA-N
XLogP2.90
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.90
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'}

Analyze (NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine (CID 14852225) is (NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine is CN1CCN(C/C(=N/O)c2cccc(CCc3ccccc3)c2)CC1.
What is the InChIKey of (NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine?
The InChIKey is MCRQFFIZXLTQEH-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H27N3O/c1-23-12-14-24(15-13-23)17-21(22-25)20-9-5-8-19(16-20)11-10-18-6-3-2-4-7-18/h2-9,16,25H,10-15,17H2,1H3/b22-21-.
What are the key properties of (NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine?
(NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine has a molecular weight of 337.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 14852225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).