2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium

C29H32N5O2Y- — CID 153397341

IUPAC2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium
SMILESCCCN(Cc1ccccc1)c1cc(NO)cc(-c2ccccc2C(N)=O)n1.Cc1ccc([NH-])cc1.[Y]
InChIInChI=1S/C22H24N4O2.C7H8N.Y/c1-2-12-26(15-16-8-4-3-5-9-16)21-14-17(25-28)13-20(24-21)18-10-6-7-11-19(18)22(23)27;1-6-2-4-7(8)5-3-6;/h3-11,13-14,28H,2,12,15H2,1H3,(H2,23,27)(H,24,25);2-5,8H,1H3;/q;-1;
InChIKeyXKLOEFZPQACXFQ-UHFFFAOYSA-N
MW571.51 g/mol
LogP6.74
Rot. Bonds8

About 2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium

2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium (PubChem CID 153397341) has the molecular formula C29H32N5O2Y- and a molecular weight of 571.51 g/mol. Its IUPAC name is 2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium.

Molecular Properties

Compound Name2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium
PubChem CID153397341
Molecular FormulaC29H32N5O2Y-
Molecular Weight571.51 g/mol
Exact Mass571.16
IUPAC Name2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium
SMILESCCCN(Cc1ccccc1)c1cc(NO)cc(-c2ccccc2C(N)=O)n1.Cc1ccc([NH-])cc1.[Y]
InChIInChI=1S/C22H24N4O2.C7H8N.Y/c1-2-12-26(15-16-8-4-3-5-9-16)21-14-17(25-28)13-20(24-21)18-10-6-7-11-19(18)22(23)27;1-6-2-4-7(8)5-3-6;/h3-11,13-14,28H,2,12,15H2,1H3,(H2,23,27)(H,24,25);2-5,8H,1H3;/q;-1;
InChIKeyXKLOEFZPQACXFQ-UHFFFAOYSA-N
XLogP6.74
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide
CID 146320680
N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide
CID 146320702
1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea
CID 162468395
N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-morpholin-4-ylacetamide
CID 162468447
N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylsulfonylphenyl)acetamide
CID 162468454
2-[4-amino-6-[benzyl(propyl)amino]-2-pyridinyl]benzonitrile
CID 153397361
N-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(1-methylindol-3-yl)acetamide
CID 162468495
N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylphenyl)acetamide
CID 146310815
1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea
CID 146320746
2-[(3-aminophenyl)methyl-propylamino]benzamide
CID 60876866
2-benzyl-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 141091433
3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid
CID 82317310

Frequently Asked Questions

What is the IUPAC name of 2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium?
The IUPAC name of 2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium (CID 153397341) is 2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium.
What is the SMILES notation for 2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium?
The canonical SMILES for 2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium is CCCN(Cc1ccccc1)c1cc(NO)cc(-c2ccccc2C(N)=O)n1.Cc1ccc([NH-])cc1.[Y].
What is the InChIKey of 2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium?
The InChIKey is XKLOEFZPQACXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C7H8N.Y/c1-2-12-26(15-16-8-4-3-5-9-16)21-14-17(25-28)13-20(24-21)18-10-6-7-11-19(18)22(23)27;1-6-2-4-7(8)5-3-6;/h3-11,13-14,28H,2,12,15H2,1H3,(H2,23,27)(H,24,25);2-5,8H,1H3;/q;-1;.
What are the key properties of 2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium?
2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium has a molecular weight of 571.51 g/mol, XLogP of 6.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[benzyl(propyl)amino]-4-(hydroxyamino)-2-pyridinyl]benzamide;(4-methylphenyl)azanide;yttrium is sourced from PubChem (CID 153397341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).