3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide

C16H18ClN3O — CID 102667041

IUPAC3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCc1ccc(NCc2ccc(/C(N)=N/O)cc2Cl)cc1
InChIInChI=1S/C16H18ClN3O/c1-2-11-3-7-14(8-4-11)19-10-13-6-5-12(9-15(13)17)16(18)20-21/h3-9,19,21H,2,10H2,1H3,(H2,18,20)
InChIKeyXNEILCMCZPFDMN-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.61
Rot. Bonds5

About 3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide

3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 102667041) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID102667041
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCc1ccc(NCc2ccc(/C(N)=N/O)cc2Cl)cc1
InChIInChI=1S/C16H18ClN3O/c1-2-11-3-7-14(8-4-11)19-10-13-6-5-12(9-15(13)17)16(18)20-21/h3-9,19,21H,2,10H2,1H3,(H2,18,20)
InChIKeyXNEILCMCZPFDMN-UHFFFAOYSA-N
XLogP3.61
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667229
3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667127
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide
CID 102667062
2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029143
4-[(3,4-dichloroanilino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482665
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
3-chloro-4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606986
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide
CID 102667329
3-chloro-4-[(2-ethoxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667458
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 102667041) is 3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide is CCc1ccc(NCc2ccc(/C(N)=N/O)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is XNEILCMCZPFDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-2-11-3-7-14(8-4-11)19-10-13-6-5-12(9-15(13)17)16(18)20-21/h3-9,19,21H,2,10H2,1H3,(H2,18,20).
What are the key properties of 3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 303.79 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102667041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).