2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide

C14H21N3O5 — CID 86646442

IUPAC2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide
SMILESCc1cc(C(N)=NO)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIInChI=1S/C14H21N3O5/c1-8-3-10(14(15)17-21)4-9(2)13(8)22-7-11(19)5-16-12(20)6-18/h3-4,11,18-19,21H,5-7H2,1-2H3,(H2,15,17)(H,16,20)/t11-/m0/s1
InChIKeyDUMAWMSBCHWICH-NSHDSACASA-N
MW311.34 g/mol
LogP-0.75
Rot. Bonds7

About 2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide

2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide (PubChem CID 86646442) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide.

Molecular Properties

Compound Name2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide
PubChem CID86646442
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide
SMILESCc1cc(C(N)=NO)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIInChI=1S/C14H21N3O5/c1-8-3-10(14(15)17-21)4-9(2)13(8)22-7-11(19)5-16-12(20)6-18/h3-4,11,18-19,21H,5-7H2,1-2H3,(H2,15,17)(H,16,20)/t11-/m0/s1
InChIKeyDUMAWMSBCHWICH-NSHDSACASA-N
XLogP-0.75
TPSA137.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

tert-butyl 3-ethyl-4-[(2R)-2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-5-methylbenzoate
CID 66931951
methyl N-[1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
CID 143647724
N'-hydroxy-3,5-dimethyl-4-(2-methylpentoxy)benzenecarboximidamide
CID 77068937
N-(2,3-dihydroxypropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 66177734
N-[(2S)-3-[2,6-dimethyl-4-[5-[3-methyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 24831542
4-(2-fluoroethoxy)-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 80695553
methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate
CID 143639156
N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 66932122
N-[(2R)-3-[2,6-dimethyl-4-[5-[5-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 24784421
N-[3-[4-[5-[2-(diethylamino)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 42607024
N'-hydroxy-4-methoxy-3,5-dimethylbenzenecarboximidamide
CID 65470982
2-hydroxy-N-[2-hydroxy-3-[4-[5-(4-methoxy-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]acetamide
CID 68629875

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide?
The IUPAC name of 2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide (CID 86646442) is 2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide.
What is the SMILES notation for 2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide?
The canonical SMILES for 2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide is Cc1cc(C(N)=NO)cc(C)c1OC[C@@H](O)CNC(=O)CO.
What is the InChIKey of 2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide?
The InChIKey is DUMAWMSBCHWICH-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O5/c1-8-3-10(14(15)17-21)4-9(2)13(8)22-7-11(19)5-16-12(20)6-18/h3-4,11,18-19,21H,5-7H2,1-2H3,(H2,15,17)(H,16,20)/t11-/m0/s1.
What are the key properties of 2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide?
2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide has a molecular weight of 311.34 g/mol, XLogP of -0.75, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide is sourced from PubChem (CID 86646442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).