N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide

C14H19N5O2 — CID 77029114

IUPACN'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide
SMILESCn1ccnc1CNCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H19N5O2/c1-19-8-6-17-13(19)10-16-7-9-21-12-4-2-11(3-5-12)14(15)18-20/h2-6,8,16,20H,7,9-10H2,1H3,(H2,15,18)
InChIKeyHUOYRCJLUVHRIZ-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.68
Rot. Bonds7

About N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide

N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide (PubChem CID 77029114) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide
PubChem CID77029114
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC NameN'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide
SMILESCn1ccnc1CNCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H19N5O2/c1-19-8-6-17-13(19)10-16-7-9-21-12-4-2-11(3-5-12)14(15)18-20/h2-6,8,16,20H,7,9-10H2,1H3,(H2,15,18)
InChIKeyHUOYRCJLUVHRIZ-UHFFFAOYSA-N
XLogP0.68
TPSA97.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.68
H-Bond Donors ≤ 53
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-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide
CID 77028228
4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid
CID 103251727
2-(4-methoxyphenoxy)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 60697211
N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide
CID 114482818
4-[2-(2-ethoxyethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025374
N'-hydroxy-4-[2-(3-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
N'-hydroxy-4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarboximidamide
CID 61299445
N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide
CID 77029004
4-[2-(3-ethoxypropylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025986
2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide
CID 77030062
N'-hydroxy-4-[2-[2-(2-methylprop-2-enoxy)ethylamino]ethoxy]benzenecarboximidamide
CID 114468068
N'-hydroxy-4-[2-(3-propoxypropylamino)ethoxy]benzenecarboximidamide
CID 82941754

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide (CID 77029114) is N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide is Cn1ccnc1CNCCOc1ccc(C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide?
The InChIKey is HUOYRCJLUVHRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-19-8-6-17-13(19)10-16-7-9-21-12-4-2-11(3-5-12)14(15)18-20/h2-6,8,16,20H,7,9-10H2,1H3,(H2,15,18).
What are the key properties of N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide?
N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide has a molecular weight of 289.34 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide is sourced from PubChem (CID 77029114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).