N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide

C14H19N5O — CID 76979516

IUPACN'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide
SMILESCN(CCCn1ccnc1)c1cccc(C(N)=NO)c1
InChIInChI=1S/C14H19N5O/c1-18(7-3-8-19-9-6-16-11-19)13-5-2-4-12(10-13)14(15)17-20/h2,4-6,9-11,20H,3,7-8H2,1H3,(H2,15,17)
InChIKeyVOKQVANHGZVYHK-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.50
Rot. Bonds6

About N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide

N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide (PubChem CID 76979516) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide
PubChem CID76979516
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC NameN'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide
SMILESCN(CCCn1ccnc1)c1cccc(C(N)=NO)c1
InChIInChI=1S/C14H19N5O/c1-18(7-3-8-19-9-6-16-11-19)13-5-2-4-12(10-13)14(15)17-20/h2,4-6,9-11,20H,3,7-8H2,1H3,(H2,15,17)
InChIKeyVOKQVANHGZVYHK-UHFFFAOYSA-N
XLogP1.50
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
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'-hydroxy-3-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarboximidamide
CID 76979517
3-[ethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979490
N'-hydroxy-3-[methyl(4-methylpentyl)amino]benzenecarboximidamide
CID 83156187
N'-hydroxy-3-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 76979492
3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide
CID 76904561
N'-hydroxy-3-[3-(2-methoxyethoxy)propyl-methylamino]benzenecarboximidamide
CID 103409993
3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide
CID 62967905
N'-hydroxy-4-(3-imidazol-1-ylpropoxy)benzenecarboximidamide
CID 109374420
2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile
CID 133376620
N'-hydroxy-3-(3-imidazol-1-ylpropoxy)-5-methoxybenzenecarboximidamide
CID 103567567
N'-(3-imidazol-1-ylpropyl)-N'-(3-methylphenyl)propane-1,3-diamine
CID 61494615
3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]phenol
CID 71176034

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide (CID 76979516) is N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide is CN(CCCn1ccnc1)c1cccc(C(N)=NO)c1.
What is the InChIKey of N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide?
The InChIKey is VOKQVANHGZVYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-18(7-3-8-19-9-6-16-11-19)13-5-2-4-12(10-13)14(15)17-20/h2,4-6,9-11,20H,3,7-8H2,1H3,(H2,15,17).
What are the key properties of N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide?
N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide has a molecular weight of 273.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 76979516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).