5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide

C13H21N3O4 — CID 77065876

IUPAC5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(CN(CCO)CCO)cc1C(N)=NO
InChIInChI=1S/C13H21N3O4/c1-20-12-3-2-10(8-11(12)13(14)15-19)9-16(4-6-17)5-7-18/h2-3,8,17-19H,4-7,9H2,1H3,(H2,14,15)
InChIKeyFDFHBJDBIUSRIK-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.42
Rot. Bonds8

About 5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide

5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide (PubChem CID 77065876) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
PubChem CID77065876
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(CN(CCO)CCO)cc1C(N)=NO
InChIInChI=1S/C13H21N3O4/c1-20-12-3-2-10(8-11(12)13(14)15-19)9-16(4-6-17)5-7-18/h2-3,8,17-19H,4-7,9H2,1H3,(H2,14,15)
InChIKeyFDFHBJDBIUSRIK-UHFFFAOYSA-N
XLogP-0.42
TPSA111.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
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'-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 65338672
N'-hydroxy-2-methoxy-5-(methoxymethyl)benzenecarboximidamide
CID 77066179
N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065859
5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065908
N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide
CID 77065968
N'-hydroxy-2-methoxy-5-(propylaminomethyl)benzenecarboximidamide
CID 77065913
N'-hydroxy-2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide
CID 65340258
N'-hydroxy-2-methoxy-5-(4-methylpentoxymethyl)benzenecarboximidamide
CID 77066162
2-[(3,4-dimethoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485867
5-[(cyclopropylmethylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065912
N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065806
2-[(3-amino-4-methoxyphenyl)methyl-benzylamino]ethanol
CID 62114410

Frequently Asked Questions

What is the IUPAC name of 5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The IUPAC name of 5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide (CID 77065876) is 5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The canonical SMILES for 5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide is COc1ccc(CN(CCO)CCO)cc1C(N)=NO.
What is the InChIKey of 5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The InChIKey is FDFHBJDBIUSRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-20-12-3-2-10(8-11(12)13(14)15-19)9-16(4-6-17)5-7-18/h2-3,8,17-19H,4-7,9H2,1H3,(H2,14,15).
What are the key properties of 5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide has a molecular weight of 283.33 g/mol, XLogP of -0.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 77065876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).