4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide

C16H22N4O4 — CID 91584771

IUPAC4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(C(N)=NO)cc1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C16H22N4O4/c1-10(16(23)20-8-6-13(21)7-9-20)18-15(22)12-4-2-11(3-5-12)14(17)19-24/h2-5,10,13,21,24H,6-9H2,1H3,(H2,17,19)(H,18,22)/t10-/m0/s1
InChIKeyOUJAGAKWLDJEEY-JTQLQIEISA-N
MW334.38 g/mol
LogP-0.12
Rot. Bonds4

About 4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide

4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 91584771) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide
PubChem CID91584771
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(C(N)=NO)cc1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C16H22N4O4/c1-10(16(23)20-8-6-13(21)7-9-20)18-15(22)12-4-2-11(3-5-12)14(17)19-24/h2-5,10,13,21,24H,6-9H2,1H3,(H2,17,19)(H,18,22)/t10-/m0/s1
InChIKeyOUJAGAKWLDJEEY-JTQLQIEISA-N
XLogP-0.12
TPSA128.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
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

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
2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
CID 167019915
N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide
CID 173315002
[1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate
CID 174427793
N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 66291291
2-chloro-N-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 110878743
(2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid
CID 164704831
1-[2-[(4-chlorobenzoyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 119349897
N'-hydroxy-4-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 43188193
4-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51147959
N-(2,6-dimethylpiperidin-1-yl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 83018836

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide (CID 91584771) is 4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide is C[C@H](NC(=O)c1ccc(C(N)=NO)cc1)C(=O)N1CCC(O)CC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide?
The InChIKey is OUJAGAKWLDJEEY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N4O4/c1-10(16(23)20-8-6-13(21)7-9-20)18-15(22)12-4-2-11(3-5-12)14(17)19-24/h2-5,10,13,21,24H,6-9H2,1H3,(H2,17,19)(H,18,22)/t10-/m0/s1.
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide?
4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 334.38 g/mol, XLogP of -0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 91584771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).