N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide

C14H19N5O — CID 114482818

IUPACN'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNCc1nccn1C
InChIInChI=1S/C14H19N5O/c1-10-7-11(14(15)18-20)3-4-12(10)8-16-9-13-17-5-6-19(13)2/h3-7,16,20H,8-9H2,1-2H3,(H2,15,18)
InChIKeyIBVABQSEHCEHCV-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.11
Rot. Bonds5

About N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide

N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide (PubChem CID 114482818) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide
PubChem CID114482818
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC NameN'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNCc1nccn1C
InChIInChI=1S/C14H19N5O/c1-10-7-11(14(15)18-20)3-4-12(10)8-16-9-13-17-5-6-19(13)2/h3-7,16,20H,8-9H2,1-2H3,(H2,15,18)
InChIKeyIBVABQSEHCEHCV-UHFFFAOYSA-N
XLogP1.11
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.11
H-Bond Donors ≤ 53
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-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide
CID 114483081
N'-hydroxy-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide
CID 77029114
N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide
CID 114482992
N'-hydroxy-3-methyl-4-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]benzenecarboximidamide
CID 114482834
N'-hydroxy-3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenecarboximidamide
CID 114528109
N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]-3-methylbenzenecarboximidamide
CID 107853266
N'-hydroxy-4-[(5-hydroxypentylamino)methyl]-3-methylbenzenecarboximidamide
CID 107317916
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482916
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482972
N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide
CID 114482991
4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642
N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 114483025

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide (CID 114482818) is N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CNCc1nccn1C.
What is the InChIKey of N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is IBVABQSEHCEHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-10-7-11(14(15)18-20)3-4-12(10)8-16-9-13-17-5-6-19(13)2/h3-7,16,20H,8-9H2,1-2H3,(H2,15,18).
What are the key properties of N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide?
N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 273.34 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 114482818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).