N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde

C20H32N8O2 — CID 145074244

IUPACN'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde
SMILESC[C@@H]1CCC(N(N)/N=C(\N)C(C)(C)O)CN1C.O=Cc1ccccc1-n1nccn1
InChIInChI=1S/C11H25N5O.C9H7N3O/c1-8-5-6-9(7-15(8)4)16(13)14-10(12)11(2,3)17;13-7-8-3-1-2-4-9(8)12-10-5-6-11-12/h8-9,17H,5-7,13H2,1-4H3,(H2,12,14);1-7H/t8-,9?;/m1./s1
InChIKeyOJGOWBORPORMHZ-URIXSHMWSA-N
MW416.53 g/mol
LogP0.77
Rot. Bonds5

About N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde

N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde (PubChem CID 145074244) has the molecular formula C20H32N8O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde.

Molecular Properties

Compound NameN'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde
PubChem CID145074244
Molecular FormulaC20H32N8O2
Molecular Weight416.53 g/mol
Exact Mass416.26
IUPAC NameN'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde
SMILESC[C@@H]1CCC(N(N)/N=C(\N)C(C)(C)O)CN1C.O=Cc1ccccc1-n1nccn1
InChIInChI=1S/C11H25N5O.C9H7N3O/c1-8-5-6-9(7-15(8)4)16(13)14-10(12)11(2,3)17;13-7-8-3-1-2-4-9(8)12-10-5-6-11-12/h8-9,17H,5-7,13H2,1-4H3,(H2,12,14);1-7H/t8-,9?;/m1./s1
InChIKeyOJGOWBORPORMHZ-URIXSHMWSA-N
XLogP0.77
TPSA138.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde?
The IUPAC name of N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde (CID 145074244) is N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde.
What is the SMILES notation for N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde?
The canonical SMILES for N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde is C[C@@H]1CCC(N(N)/N=C(\N)C(C)(C)O)CN1C.O=Cc1ccccc1-n1nccn1.
What is the InChIKey of N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde?
The InChIKey is OJGOWBORPORMHZ-URIXSHMWSA-N. The full InChI is InChI=1S/C11H25N5O.C9H7N3O/c1-8-5-6-9(7-15(8)4)16(13)14-10(12)11(2,3)17;13-7-8-3-1-2-4-9(8)12-10-5-6-11-12/h8-9,17H,5-7,13H2,1-4H3,(H2,12,14);1-7H/t8-,9?;/m1./s1.
What are the key properties of N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde?
N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde has a molecular weight of 416.53 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde is sourced from PubChem (CID 145074244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).