N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide

C13H17N3O4 — CID 77038559

IUPACN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C(N)=NO)C2CC2)c1O
InChIInChI=1S/C13H17N3O4/c1-20-9-4-2-3-8(11(9)17)13(18)15-10(7-5-6-7)12(14)16-19/h2-4,7,10,17,19H,5-6H2,1H3,(H2,14,16)(H,15,18)
InChIKeyLCCMMJVHDICWOB-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.66
Rot. Bonds5

About N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide (PubChem CID 77038559) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide
PubChem CID77038559
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C(N)=NO)C2CC2)c1O
InChIInChI=1S/C13H17N3O4/c1-20-9-4-2-3-8(11(9)17)13(18)15-10(7-5-6-7)12(14)16-19/h2-4,7,10,17,19H,5-6H2,1H3,(H2,14,16)(H,15,18)
InChIKeyLCCMMJVHDICWOB-UHFFFAOYSA-N
XLogP0.66
TPSA117.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
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-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methoxybenzamide
CID 77038556
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)naphthalene-1-carboxamide
CID 77038961
N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide
CID 81262533
N-(2-cyclopropylpropyl)-2-hydroxy-3-methoxybenzamide
CID 115591215
N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-2-chloro-5-hydroxybenzamide
CID 106502803
2-hydroxy-3-methoxy-N-(5-methylhexan-2-yl)benzamide
CID 60653927
N-heptan-2-yl-2-hydroxy-3-methoxybenzamide
CID 60653869
methyl 2-[(2-hydroxy-3-methoxybenzoyl)amino]-3-methylbutanoate
CID 43386285
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-3-methoxybenzamide
CID 61121088
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-methoxythiophene-2-carboxamide
CID 81124648
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide
CID 77064909
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide
CID 77039302

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide (CID 77038559) is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide is COc1cccc(C(=O)NC(C(N)=NO)C2CC2)c1O.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide?
The InChIKey is LCCMMJVHDICWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-9-4-2-3-8(11(9)17)13(18)15-10(7-5-6-7)12(14)16-19/h2-4,7,10,17,19H,5-6H2,1H3,(H2,14,16)(H,15,18).
What are the key properties of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide?
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide has a molecular weight of 279.30 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-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 77038559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).