N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide

C13H19N3O4 — CID 76934750

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)NC(C)CC(N)=NO)c1
InChIInChI=1S/C13H19N3O4/c1-8(6-12(14)16-18)15-13(17)10-7-9(19-2)4-5-11(10)20-3/h4-5,7-8,18H,6H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyXHZVDWQKPCDZSN-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.96
Rot. Bonds6

About N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide (PubChem CID 76934750) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide
PubChem CID76934750
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)NC(C)CC(N)=NO)c1
InChIInChI=1S/C13H19N3O4/c1-8(6-12(14)16-18)15-13(17)10-7-9(19-2)4-5-11(10)20-3/h4-5,7-8,18H,6H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyXHZVDWQKPCDZSN-UHFFFAOYSA-N
XLogP0.96
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.96
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'}

Analyze N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide
CID 76934560
N-(4-amino-4-oxobutan-2-yl)-2-hydroxy-5-methoxybenzamide
CID 113245854
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
CID 115649764
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea
CID 76934652
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,4-dihydroxybenzamide
CID 107725624
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
CID 107965162
N-(2-aminopropyl)-2,5-dimethoxybenzamide
CID 63731879
N-but-3-yn-2-yl-2,5-dimethoxybenzamide
CID 114389664
4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 81063117

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide (CID 76934750) is N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide is COc1ccc(OC)c(C(=O)NC(C)CC(N)=NO)c1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide?
The InChIKey is XHZVDWQKPCDZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(6-12(14)16-18)15-13(17)10-7-9(19-2)4-5-11(10)20-3/h4-5,7-8,18H,6H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide has a molecular weight of 281.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide is sourced from PubChem (CID 76934750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).