N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine

C18H22N6O2 — CID 135402113

IUPACN-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine
SMILESCN1CCN(c2ccc(N)c(C(=NO)C(=NO)c3ccccc3)n2)CC1
InChIInChI=1S/C18H22N6O2/c1-23-9-11-24(12-10-23)15-8-7-14(19)17(20-15)18(22-26)16(21-25)13-5-3-2-4-6-13/h2-8,25-26H,9-12,19H2,1H3
InChIKeyXSAATMAJXHIKHJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.47
Rot. Bonds4

About N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine

N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine (PubChem CID 135402113) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine
PubChem CID135402113
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC NameN-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine
SMILESCN1CCN(c2ccc(N)c(C(=NO)C(=NO)c3ccccc3)n2)CC1
InChIInChI=1S/C18H22N6O2/c1-23-9-11-24(12-10-23)15-8-7-14(19)17(20-15)18(22-26)16(21-25)13-5-3-2-4-6-13/h2-8,25-26H,9-12,19H2,1H3
InChIKeyXSAATMAJXHIKHJ-UHFFFAOYSA-N
XLogP1.47
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine?
The IUPAC name of N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine (CID 135402113) is N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine.
What is the SMILES notation for N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine?
The canonical SMILES for N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine is CN1CCN(c2ccc(N)c(C(=NO)C(=NO)c3ccccc3)n2)CC1.
What is the InChIKey of N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine?
The InChIKey is XSAATMAJXHIKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-23-9-11-24(12-10-23)15-8-7-14(19)17(20-15)18(22-26)16(21-25)13-5-3-2-4-6-13/h2-8,25-26H,9-12,19H2,1H3.
What are the key properties of N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine?
N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine has a molecular weight of 354.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-hydroxyimino-2-phenylethylidene]hydroxylamine is sourced from PubChem (CID 135402113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).