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

C18H21ClN4O — CID 11473427

IUPAC(NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine
SMILESO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O/c19-16-6-4-15(5-7-16)17(21-24)8-10-22-11-13-23(14-12-22)18-3-1-2-9-20-18/h1-7,9,24H,8,10-14H2/b21-17+
InChIKeyRNLQMKBRFVLIFI-HEHNFIMWSA-N
MW344.85 g/mol
LogP3.13
Rot. Bonds5

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

(NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine (PubChem CID 11473427) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is (NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine
PubChem CID11473427
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name(NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine
SMILESO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O/c19-16-6-4-15(5-7-16)17(21-24)8-10-22-11-13-23(14-12-22)18-3-1-2-9-20-18/h1-7,9,24H,8,10-14H2/b21-17+
InChIKeyRNLQMKBRFVLIFI-HEHNFIMWSA-N
XLogP3.13
TPSA51.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine (CID 11473427) is (NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine is O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine?
The InChIKey is RNLQMKBRFVLIFI-HEHNFIMWSA-N. The full InChI is InChI=1S/C18H21ClN4O/c19-16-6-4-15(5-7-16)17(21-24)8-10-22-11-13-23(14-12-22)18-3-1-2-9-20-18/h1-7,9,24H,8,10-14H2/b21-17+.
What are the key properties of (NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine?
(NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine has a molecular weight of 344.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(4-chlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]hydroxylamine is sourced from PubChem (CID 11473427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).