N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide

C13H19N3O5 — CID 76952749

IUPACN-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCC(N)=NO)cc(OC)c1OC
InChIInChI=1S/C13H19N3O5/c1-19-9-6-8(7-10(20-2)12(9)21-3)13(17)15-5-4-11(14)16-18/h6-7,18H,4-5H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyLVEYROLNIJJDSI-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.58
Rot. Bonds7

About N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide

N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide (PubChem CID 76952749) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide
PubChem CID76952749
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCC(N)=NO)cc(OC)c1OC
InChIInChI=1S/C13H19N3O5/c1-19-9-6-8(7-10(20-2)12(9)21-3)13(17)15-5-4-11(14)16-18/h6-7,18H,4-5H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyLVEYROLNIJJDSI-UHFFFAOYSA-N
XLogP0.58
TPSA115.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-oxobutyl)-3,4,5-trimethoxybenzamide
CID 5235271
N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trimethoxybenzamide
CID 76948222
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide
CID 3593898
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
N-(5-amino-5-hydroxyiminopentyl)-3-hydroxy-4-methoxybenzamide
CID 79733246
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-3,4,5-trimethoxybenzamide
CID 108538120
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108538157
dimethyl-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]azanium
CID 2315963

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide (CID 76952749) is N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCC(N)=NO)cc(OC)c1OC.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide?
The InChIKey is LVEYROLNIJJDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-19-9-6-8(7-10(20-2)12(9)21-3)13(17)15-5-4-11(14)16-18/h6-7,18H,4-5H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide?
N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide has a molecular weight of 297.31 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 76952749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).