N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide

C14H19N3O2 — CID 106222338

IUPACN'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide
SMILESC#CCCCNCc1cc(/C(N)=N/O)ccc1OC
InChIInChI=1S/C14H19N3O2/c1-3-4-5-8-16-10-12-9-11(14(15)17-18)6-7-13(12)19-2/h1,6-7,9,16,18H,4-5,8,10H2,2H3,(H2,15,17)
InChIKeyXDRNVNDHOHLWKO-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.29
Rot. Bonds7

About N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide

N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide (PubChem CID 106222338) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide
PubChem CID106222338
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC NameN'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide
SMILESC#CCCCNCc1cc(/C(N)=N/O)ccc1OC
InChIInChI=1S/C14H19N3O2/c1-3-4-5-8-16-10-12-9-11(14(15)17-18)6-7-13(12)19-2/h1,6-7,9,16,18H,4-5,8,10H2,2H3,(H2,15,17)
InChIKeyXDRNVNDHOHLWKO-UHFFFAOYSA-N
XLogP1.29
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-4-methoxybenzenecarboximidamide
CID 106161740
N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide
CID 106222313
3-[(2,2-dimethylbutylamino)methyl]-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 103461984
N'-hydroxy-4-methoxy-3-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide
CID 106293172
N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide
CID 107865898
3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028067
2-methoxy-6-[(pent-4-ynylamino)methyl]phenol
CID 103701806
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine
CID 103701687
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
N'-hydroxy-4-[(5-hydroxypentylamino)methyl]-3-methylbenzenecarboximidamide
CID 107317916
N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]-3-methylbenzenecarboximidamide
CID 107853266
4-[(3-ethoxypropylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482681

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide (CID 106222338) is N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide is C#CCCCNCc1cc(/C(N)=N/O)ccc1OC.
What is the InChIKey of N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide?
The InChIKey is XDRNVNDHOHLWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-4-5-8-16-10-12-9-11(14(15)17-18)6-7-13(12)19-2/h1,6-7,9,16,18H,4-5,8,10H2,2H3,(H2,15,17).
What are the key properties of N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide?
N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide has a molecular weight of 261.32 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 106222338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).