5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide

C9H17N3O — CID 104921688

IUPAC5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide
SMILESC#CC(C)NCCCCC(N)=NO
InChIInChI=1S/C9H17N3O/c1-3-8(2)11-7-5-4-6-9(10)12-13/h1,8,11,13H,4-7H2,2H3,(H2,10,12)
InChIKeyRSZNCBRKLJLIEG-UHFFFAOYSA-N
MW183.26 g/mol
LogP0.51
Rot. Bonds6

About 5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide

5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide (PubChem CID 104921688) has the molecular formula C9H17N3O and a molecular weight of 183.26 g/mol. Its IUPAC name is 5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide
PubChem CID104921688
Molecular FormulaC9H17N3O
Molecular Weight183.26 g/mol
Exact Mass183.14
IUPAC Name5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide
SMILESC#CC(C)NCCCCC(N)=NO
InChIInChI=1S/C9H17N3O/c1-3-8(2)11-7-5-4-6-9(10)12-13/h1,8,11,13H,4-7H2,2H3,(H2,10,12)
InChIKeyRSZNCBRKLJLIEG-UHFFFAOYSA-N
XLogP0.51
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-5-(pent-4-yn-2-ylamino)pentanimidamide
CID 104864264
5-(butan-2-ylamino)-N'-hydroxypentanimidamide
CID 77026529
N'-hydroxy-5-(pentan-3-ylamino)pentanimidamide
CID 77026159
N'-hydroxy-5-(prop-2-ynylamino)pentanimidamide
CID 77026148
N'-hydroxy-5-(5-methylhexan-2-ylamino)pentanimidamide
CID 77030148
5-[[(1R)-1-cycloheptylethyl]amino]-N'-hydroxypentanimidamide
CID 81392075
N'-hydroxy-5-(2-methylbut-3-yn-2-ylamino)pentanimidamide
CID 77029735
N'-hydroxy-5-(1-piperidin-1-ylpropan-2-ylamino)pentanimidamide
CID 77030734
5-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxypentanimidamide
CID 81378812
N'-hydroxy-4-(5-methylhexan-2-ylamino)butanimidamide
CID 77030340
4-(3-ethylpentan-2-ylamino)-N'-hydroxybutanimidamide
CID 77027423
5-(dicyclopropylmethylamino)-N'-hydroxypentanimidamide
CID 77032523

Frequently Asked Questions

What is the IUPAC name of 5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide?
The IUPAC name of 5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide (CID 104921688) is 5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide.
What is the SMILES notation for 5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide?
The canonical SMILES for 5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide is C#CC(C)NCCCCC(N)=NO.
What is the InChIKey of 5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide?
The InChIKey is RSZNCBRKLJLIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-3-8(2)11-7-5-4-6-9(10)12-13/h1,8,11,13H,4-7H2,2H3,(H2,10,12).
What are the key properties of 5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide?
5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide has a molecular weight of 183.26 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide is sourced from PubChem (CID 104921688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).