N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide

C15H19N3O2S — CID 106789560

IUPACN'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide
SMILESCOc1cc(CNC(C)c2cccs2)ccc1/C(N)=N/O
InChIInChI=1S/C15H19N3O2S/c1-10(14-4-3-7-21-14)17-9-11-5-6-12(15(16)18-19)13(8-11)20-2/h3-8,10,17,19H,9H2,1-2H3,(H2,16,18)
InChIKeyKUIUGDKQMLSXMW-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.70
Rot. Bonds6

About N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide

N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide (PubChem CID 106789560) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide
PubChem CID106789560
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide
SMILESCOc1cc(CNC(C)c2cccs2)ccc1/C(N)=N/O
InChIInChI=1S/C15H19N3O2S/c1-10(14-4-3-7-21-14)17-9-11-5-6-12(15(16)18-19)13(8-11)20-2/h3-8,10,17,19H,9H2,1-2H3,(H2,16,18)
InChIKeyKUIUGDKQMLSXMW-UHFFFAOYSA-N
XLogP2.70
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.70
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-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81408328
2,6-dimethoxy-4-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 43182777
N'-hydroxy-4-[(2-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 106789546
4-[(2,3-dimethylbutylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789774
N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43178109
(1R)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398171
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43406324
N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 106789378
N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide
CID 106790281
N'-hydroxy-2-methoxy-5-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 77066155
3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81407925
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 28683372

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide (CID 106789560) is N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide is COc1cc(CNC(C)c2cccs2)ccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide?
The InChIKey is KUIUGDKQMLSXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10(14-4-3-7-21-14)17-9-11-5-6-12(15(16)18-19)13(8-11)20-2/h3-8,10,17,19H,9H2,1-2H3,(H2,16,18).
What are the key properties of N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide?
N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide has a molecular weight of 305.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 106789560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).