N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide

C13H21N3O4 — CID 77065968

IUPACN'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(CNCCOCCO)cc1C(N)=NO
InChIInChI=1S/C13H21N3O4/c1-19-12-3-2-10(8-11(12)13(14)16-18)9-15-4-6-20-7-5-17/h2-3,8,15,17-18H,4-7,9H2,1H3,(H2,14,16)
InChIKeyJONHTEQMVBZYCB-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.11
Rot. Bonds9

About N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide

N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide (PubChem CID 77065968) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide
PubChem CID77065968
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC NameN'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(CNCCOCCO)cc1C(N)=NO
InChIInChI=1S/C13H21N3O4/c1-19-12-3-2-10(8-11(12)13(14)16-18)9-15-4-6-20-7-5-17/h2-3,8,15,17-18H,4-7,9H2,1H3,(H2,14,16)
InChIKeyJONHTEQMVBZYCB-UHFFFAOYSA-N
XLogP-0.11
TPSA109.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065859
N'-hydroxy-2-methoxy-5-(propylaminomethyl)benzenecarboximidamide
CID 77065913
N'-hydroxy-2-methoxy-5-[(2-propan-2-yloxyethylamino)methyl]benzenecarboximidamide
CID 104762048
N'-hydroxy-2-methoxy-5-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 65340181
5-[(3-ethoxypropylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065815
3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide
CID 77065797
3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide
CID 77066079
5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106177194
N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065806
2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate
CID 106789955
4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789509
N'-hydroxy-2-methoxy-5-(methoxymethyl)benzenecarboximidamide
CID 77066179

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide (CID 77065968) is N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide is COc1ccc(CNCCOCCO)cc1C(N)=NO.
What is the InChIKey of N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is JONHTEQMVBZYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-19-12-3-2-10(8-11(12)13(14)16-18)9-15-4-6-20-7-5-17/h2-3,8,15,17-18H,4-7,9H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide?
N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 283.33 g/mol, XLogP of -0.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 77065968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).