3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide

C13H17N3O — CID 113464676

IUPAC3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide
SMILESCC#CCNCC(/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H17N3O/c1-2-3-9-15-10-12(13(14)16-17)11-7-5-4-6-8-11/h4-8,12,15,17H,9-10H2,1H3,(H2,14,16)
InChIKeyYKDLNVBRSUCRED-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.13
Rot. Bonds5

About 3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide

3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide (PubChem CID 113464676) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide
PubChem CID113464676
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide
SMILESCC#CCNCC(/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H17N3O/c1-2-3-9-15-10-12(13(14)16-17)11-7-5-4-6-8-11/h4-8,12,15,17H,9-10H2,1H3,(H2,14,16)
InChIKeyYKDLNVBRSUCRED-UHFFFAOYSA-N
XLogP1.13
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.13
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-2-phenyl-3-(prop-2-enylamino)propanimidamide
CID 77043643
N'-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]-2-phenylpropanimidamide
CID 107153079
N'-hydroxy-2-phenyl-3-(1-phenylethylamino)propanimidamide
CID 77043722
2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea
CID 83121817
N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide
CID 77043819
3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043803
3-[(2-chlorophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
CID 77044130
3-(cyclohexylmethylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043811
3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
CID 77043527
N'-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylpropanimidamide
CID 77044102
N'-hydroxy-3-[(6-methyl-2-pyridinyl)methylamino]-2-phenylpropanimidamide
CID 77043610
N'-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]-2-phenylpropanimidamide
CID 77043943

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide?
The IUPAC name of 3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide (CID 113464676) is 3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide.
What is the SMILES notation for 3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide?
The canonical SMILES for 3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide is CC#CCNCC(/C(N)=N/O)c1ccccc1.
What is the InChIKey of 3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide?
The InChIKey is YKDLNVBRSUCRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-3-9-15-10-12(13(14)16-17)11-7-5-4-6-8-11/h4-8,12,15,17H,9-10H2,1H3,(H2,14,16).
What are the key properties of 3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide?
3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide has a molecular weight of 231.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide is sourced from PubChem (CID 113464676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).