[5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium

C19H25ClN3O+ — CID 135588219

IUPAC[5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N/Nc2ccccc2Cl)ccc1O
InChIInChI=1S/C19H24ClN3O/c1-4-23(5-2)13-16-12-15(10-11-19(16)24)14(3)21-22-18-9-7-6-8-17(18)20/h6-12,22,24H,4-5,13H2,1-3H3/p+1/b21-14+
InChIKeyIRZDBLXTKFRTOD-KGENOOAVSA-O
MW346.88 g/mol
LogP3.31
Rot. Bonds7

About [5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium

[5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium (PubChem CID 135588219) has the molecular formula C19H25ClN3O+ and a molecular weight of 346.88 g/mol. Its IUPAC name is [5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium.

Molecular Properties

Compound Name[5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
PubChem CID135588219
Molecular FormulaC19H25ClN3O+
Molecular Weight346.88 g/mol
Exact Mass346.17
IUPAC Name[5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N/Nc2ccccc2Cl)ccc1O
InChIInChI=1S/C19H24ClN3O/c1-4-23(5-2)13-16-12-15(10-11-19(16)24)14(3)21-22-18-9-7-6-8-17(18)20/h6-12,22,24H,4-5,13H2,1-3H3/p+1/b21-14+
InChIKeyIRZDBLXTKFRTOD-KGENOOAVSA-O
XLogP3.31
TPSA49.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid
CID 154860919
diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium
CID 135776889
2-chloro-N-[1-(4-methoxyphenyl)ethylideneamino]aniline
CID 84921584
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
CID 135571795
[5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
CID 135839881
2-chloro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 16555887
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium
CID 135571785
4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate
CID 9012973
N'-(2-chloroanilino)-N,N-diethylethanimidamide
CID 25018588
N-(benzhydrylideneamino)-2-chloroaniline
CID 11515058
6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211664
4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol
CID 135571802

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium?
The IUPAC name of [5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium (CID 135588219) is [5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium.
What is the SMILES notation for [5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium?
The canonical SMILES for [5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium is CC[NH+](CC)Cc1cc(/C(C)=N/Nc2ccccc2Cl)ccc1O.
What is the InChIKey of [5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium?
The InChIKey is IRZDBLXTKFRTOD-KGENOOAVSA-O. The full InChI is InChI=1S/C19H24ClN3O/c1-4-23(5-2)13-16-12-15(10-11-19(16)24)14(3)21-22-18-9-7-6-8-17(18)20/h6-12,22,24H,4-5,13H2,1-3H3/p+1/b21-14+.
What are the key properties of [5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium?
[5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium has a molecular weight of 346.88 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium is sourced from PubChem (CID 135588219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).