N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide

C17H23N3O4 — CID 173315002

IUPACN'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide
SMILESCC(CC(=O)c1ccc(C(N)=NO)cc1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C17H23N3O4/c1-11(17(23)20-8-6-14(21)7-9-20)10-15(22)12-2-4-13(5-3-12)16(18)19-24/h2-5,11,14,21,24H,6-10H2,1H3,(H2,18,19)
InChIKeyMUPADYYWXKYOAV-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.97
Rot. Bonds5

About N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide

N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide (PubChem CID 173315002) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide
PubChem CID173315002
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC NameN'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide
SMILESCC(CC(=O)c1ccc(C(N)=NO)cc1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C17H23N3O4/c1-11(17(23)20-8-6-14(21)7-9-20)10-15(22)12-2-4-13(5-3-12)16(18)19-24/h2-5,11,14,21,24H,6-10H2,1H3,(H2,18,19)
InChIKeyMUPADYYWXKYOAV-UHFFFAOYSA-N
XLogP0.97
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 91584771
N'-hydroxy-4-[(2R)-2-methyl-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 91311863
(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-1H-indole-2-carbonyl)amino]acetic acid
CID 172962215
[[4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate
CID 173315108
2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
CID 19691661
ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 86754712
4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile
CID 57097460
2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 18538416
2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 85088263
[(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate
CID 19691795
N'-hydroxy-4-(4-methoxypiperidine-1-carbonyl)benzenecarboximidamide
CID 43373259
[1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate
CID 174427793

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide (CID 173315002) is N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide is CC(CC(=O)c1ccc(C(N)=NO)cc1)C(=O)N1CCC(O)CC1.
What is the InChIKey of N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide?
The InChIKey is MUPADYYWXKYOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11(17(23)20-8-6-14(21)7-9-20)10-15(22)12-2-4-13(5-3-12)16(18)19-24/h2-5,11,14,21,24H,6-10H2,1H3,(H2,18,19).
What are the key properties of N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide?
N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide has a molecular weight of 333.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide is sourced from PubChem (CID 173315002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).