N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide

C13H19N3O4 — CID 79731686

IUPACN-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(CC(N)=NO)C(C)C)cc1O
InChIInChI=1S/C13H19N3O4/c1-8(2)16(7-12(14)15-19)13(18)9-4-5-11(20-3)10(17)6-9/h4-6,8,17,19H,7H2,1-3H3,(H2,14,15)
InChIKeyMROPKVYMLNVPDW-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.00
Rot. Bonds5

About N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide

N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide (PubChem CID 79731686) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
PubChem CID79731686
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(CC(N)=NO)C(C)C)cc1O
InChIInChI=1S/C13H19N3O4/c1-8(2)16(7-12(14)15-19)13(18)9-4-5-11(20-3)10(17)6-9/h4-6,8,17,19H,7H2,1-3H3,(H2,14,15)
InChIKeyMROPKVYMLNVPDW-UHFFFAOYSA-N
XLogP1.00
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.00
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-(2-amino-2-oxoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
CID 79725497
N-(2-aminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
CID 79726380
3-amino-N-(2-amino-2-oxoethyl)-4-methoxy-N-propan-2-ylbenzamide
CID 43572598
N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide
CID 77044558
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide
CID 81307916
N-(2-amino-2-hydroxyiminoethyl)-N-propan-2-yl-3-propan-2-yloxybenzamide
CID 77044882
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3-methoxy-N-propan-2-ylpyridine-4-carboxamide
CID 105064326
N-(5-amino-5-hydroxyiminopentyl)-3-hydroxy-4-methoxybenzamide
CID 79733246
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-propan-2-ylpyridazine-4-carboxamide
CID 104672040
N-(2-amino-2-oxoethyl)-3-chloro-4-hydroxy-N-propan-2-ylbenzamide
CID 54943086
methyl 2-[(4-amino-3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 104782581
ethyl 2-[(3-fluoro-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61022662

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide (CID 79731686) is N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(CC(N)=NO)C(C)C)cc1O.
What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide?
The InChIKey is MROPKVYMLNVPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)16(7-12(14)15-19)13(18)9-4-5-11(20-3)10(17)6-9/h4-6,8,17,19H,7H2,1-3H3,(H2,14,15).
What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide?
N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyiminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 79731686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).