N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide

C12H17N3O4 — CID 76934560

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)CC(N)=NO)c(O)c1
InChIInChI=1S/C12H17N3O4/c1-7(5-11(13)15-18)14-12(17)9-4-3-8(19-2)6-10(9)16/h3-4,6-7,16,18H,5H2,1-2H3,(H2,13,15)(H,14,17)
InChIKeyCNIGQYCQJQLZIN-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.66
Rot. Bonds5

About N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide (PubChem CID 76934560) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide
PubChem CID76934560
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)CC(N)=NO)c(O)c1
InChIInChI=1S/C12H17N3O4/c1-7(5-11(13)15-18)14-12(17)9-4-3-8(19-2)6-10(9)16/h3-4,6-7,16,18H,5H2,1-2H3,(H2,13,15)(H,14,17)
InChIKeyCNIGQYCQJQLZIN-UHFFFAOYSA-N
XLogP0.66
TPSA117.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.66
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

N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,4-dihydroxybenzamide
CID 107725624
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide
CID 76934750
2-hydroxy-4-methoxy-N-(5-methylhexan-2-yl)benzamide
CID 43019441
N-(4-amino-4-oxobutan-2-yl)-2-hydroxy-5-methoxybenzamide
CID 113245854
2-hydroxy-4-methoxy-N-pent-4-en-2-ylbenzamide
CID 113237673
N-(1-ethoxypropan-2-yl)-2-hydroxy-4-methoxybenzamide
CID 47931232
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea
CID 76934652
2-hydroxy-4-methoxy-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
CID 94812199
N-(3-amino-2-hydroxy-3-oxopropyl)-2-hydroxy-4-methoxybenzamide
CID 107261323
2-hydroxy-4-methoxy-N-[2-methyl-3-(methylamino)propyl]benzamide
CID 115302649
N-(1-aminobutan-2-yl)-2-hydroxy-4-methoxybenzamide
CID 63754997
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide (CID 76934560) is N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide is COc1ccc(C(=O)NC(C)CC(N)=NO)c(O)c1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide?
The InChIKey is CNIGQYCQJQLZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(5-11(13)15-18)14-12(17)9-4-3-8(19-2)6-10(9)16/h3-4,6-7,16,18H,5H2,1-2H3,(H2,13,15)(H,14,17).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide has a molecular weight of 267.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide is sourced from PubChem (CID 76934560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).