N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide

C12H20N4O — CID 54998003

IUPACN'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide
SMILESCC(C)N(CC/C(N)=N/O)Cc1ccccn1
InChIInChI=1S/C12H20N4O/c1-10(2)16(8-6-12(13)15-17)9-11-5-3-4-7-14-11/h3-5,7,10,17H,6,8-9H2,1-2H3,(H2,13,15)
InChIKeyVIOOTBYZQMQKDO-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.43
Rot. Bonds6

About N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide

N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide (PubChem CID 54998003) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide
PubChem CID54998003
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC NameN'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide
SMILESCC(C)N(CC/C(N)=N/O)Cc1ccccn1
InChIInChI=1S/C12H20N4O/c1-10(2)16(8-6-12(13)15-17)9-11-5-3-4-7-14-11/h3-5,7,10,17H,6,8-9H2,1-2H3,(H2,13,15)
InChIKeyVIOOTBYZQMQKDO-UHFFFAOYSA-N
XLogP1.43
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-[N-(pyridin-2-ylmethyl)anilino]propanimidamide
CID 24708680
N'-hydroxy-5-[methyl(pyridin-2-ylmethyl)amino]pentanimidamide
CID 94230138
N'-hydroxy-3-[naphthalen-1-ylmethyl(propan-2-yl)amino]propanimidamide
CID 76911368
3-[(4-ethylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76929898
N'-hydroxy-3-[3-phenylpropyl(propan-2-yl)amino]propanimidamide
CID 54998197
3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 107306583
N,N'-bis[(1S)-1-pyridin-2-ylethyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 101339503
3-[(1-cyclopentylpyrazol-3-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 77053135
2-methyl-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328653
3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 105403745
3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82329316
3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 77125248

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide (CID 54998003) is N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide is CC(C)N(CC/C(N)=N/O)Cc1ccccn1.
What is the InChIKey of N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide?
The InChIKey is VIOOTBYZQMQKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-10(2)16(8-6-12(13)15-17)9-11-5-3-4-7-14-11/h3-5,7,10,17H,6,8-9H2,1-2H3,(H2,13,15).
What are the key properties of N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide?
N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide has a molecular weight of 236.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide is sourced from PubChem (CID 54998003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).