N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide

C12H17N3O4 — CID 76928324

IUPACN-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C(C)C(N)=NO)c(O)c1
InChIInChI=1S/C12H17N3O4/c1-7(11(13)14-18)15(2)12(17)9-5-4-8(19-3)6-10(9)16/h4-7,16,18H,1-3H3,(H2,13,14)
InChIKeyBFTWUQOKTLQGIV-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.61
Rot. Bonds4

About N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide

N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide (PubChem CID 76928324) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide
PubChem CID76928324
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC NameN-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C(C)C(N)=NO)c(O)c1
InChIInChI=1S/C12H17N3O4/c1-7(11(13)14-18)15(2)12(17)9-5-4-8(19-3)6-10(9)16/h4-7,16,18H,1-3H3,(H2,13,14)
InChIKeyBFTWUQOKTLQGIV-UHFFFAOYSA-N
XLogP0.61
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.61
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

N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide
CID 63223234
2-hydroxy-4-methoxy-N-methyl-N-pentan-2-ylbenzamide
CID 43430281
ethane;2-hydroxy-4-methoxy-N,N-dimethylbenzamide
CID 144990982
N-(1-amino-1-hydroxyiminopropan-2-yl)-2,4-difluoro-N-methylbenzamide
CID 76928439
N-(1-amino-1-hydroxyiminopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide
CID 76928376
N-(1-amino-1-hydroxyiminopropan-2-yl)-2,6-dimethoxy-N-methylbenzamide
CID 76928224
N-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-2,5-dibromo-N-methylbenzamide
CID 114375237
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide
CID 76934560
N-(1-amino-1-hydroxyiminopropan-2-yl)-N,3-dimethylthiophene-2-carboxamide
CID 76928249
2-[(2-hydroxy-4-methoxybenzoyl)-methylamino]acetic acid
CID 24711323
2-amino-4-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzamide
CID 113305134
N-(2-cyanopropyl)-2-hydroxy-4-methoxy-N-methylbenzamide
CID 47402310

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide (CID 76928324) is N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)C(C)C(N)=NO)c(O)c1.
What is the InChIKey of N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide?
The InChIKey is BFTWUQOKTLQGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(11(13)14-18)15(2)12(17)9-5-4-8(19-3)6-10(9)16/h4-7,16,18H,1-3H3,(H2,13,14).
What are the key properties of N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide?
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide has a molecular weight of 267.29 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 76928324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).