N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide

C14H23N3O4 — CID 107865898

IUPACN'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide
SMILESCCC(CO)(CO)NCc1cc(/C(N)=N/O)ccc1OC
InChIInChI=1S/C14H23N3O4/c1-3-14(8-18,9-19)16-7-11-6-10(13(15)17-20)4-5-12(11)21-2/h4-6,16,18-20H,3,7-9H2,1-2H3,(H2,15,17)
InChIKeyAZNZEVZSGDQVQD-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.01
Rot. Bonds8

About N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide

N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide (PubChem CID 107865898) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide
PubChem CID107865898
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC NameN'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide
SMILESCCC(CO)(CO)NCc1cc(/C(N)=N/O)ccc1OC
InChIInChI=1S/C14H23N3O4/c1-3-14(8-18,9-19)16-7-11-6-10(13(15)17-20)4-5-12(11)21-2/h4-6,16,18-20H,3,7-9H2,1-2H3,(H2,15,17)
InChIKeyAZNZEVZSGDQVQD-UHFFFAOYSA-N
XLogP0.01
TPSA120.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.01
H-Bond Donors ≤ 55
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

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-[[(5-hydroxy-4-methylpentyl)amino]methyl]-4-methoxybenzenecarboximidamide
CID 106161740
N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide
CID 106222338
4-ethoxy-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 6014558
3-ethyl-N-[(2,4,5-trimethoxyphenyl)methyl]pentan-3-amine
CID 65039966
3-(2-cyclobutylethoxymethyl)-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 106202006
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol
CID 113248212
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
N'-hydroxy-3-methoxy-4-(2,2,2-trifluoroethoxy)benzenecarboximidamide
CID 24695782
N'-hydroxy-3-methoxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 24691682
2-[(3-ethylpentan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77055815

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide (CID 107865898) is N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide is CCC(CO)(CO)NCc1cc(/C(N)=N/O)ccc1OC.
What is the InChIKey of N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide?
The InChIKey is AZNZEVZSGDQVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-3-14(8-18,9-19)16-7-11-6-10(13(15)17-20)4-5-12(11)21-2/h4-6,16,18-20H,3,7-9H2,1-2H3,(H2,15,17).
What are the key properties of N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide?
N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide has a molecular weight of 297.36 g/mol, XLogP of 0.01, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-4-methoxybenzenecarboximidamide is sourced from PubChem (CID 107865898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).