(2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide

C16H16ClN3O3 — CID 135839461

IUPAC(2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
SMILESCOc1ccc(C/N=C(NO)/C(=N/O)c2ccccc2)cc1Cl
InChIInChI=1S/C16H16ClN3O3/c1-23-14-8-7-11(9-13(14)17)10-18-16(20-22)15(19-21)12-5-3-2-4-6-12/h2-9,21-22H,10H2,1H3,(H,18,20)/b19-15+
InChIKeyWNLIHSZEQUHGBH-XDJHFCHBSA-N
MW333.78 g/mol
LogP3.10
Rot. Bonds5

About (2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide

(2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide (PubChem CID 135839461) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is (2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide.

Molecular Properties

Compound Name(2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
PubChem CID135839461
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name(2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
SMILESCOc1ccc(C/N=C(NO)/C(=N/O)c2ccccc2)cc1Cl
InChIInChI=1S/C16H16ClN3O3/c1-23-14-8-7-11(9-13(14)17)10-18-16(20-22)15(19-21)12-5-3-2-4-6-12/h2-9,21-22H,10H2,1H3,(H,18,20)/b19-15+
InChIKeyWNLIHSZEQUHGBH-XDJHFCHBSA-N
XLogP3.10
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.10
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

3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid
CID 123396657
N-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 79100066
N-[4-(benzamidocarbamoyl)phenyl]-2-(3-chloro-4-methoxyphenyl)acetamide
CID 71656387
(1R)-2-[2-(3-chloro-4-methoxyphenyl)ethylamino]-1-phenylethanol
CID 7319732
2-chloro-1-methoxy-4-(1-phenylethenyl)benzene
CID 71342253
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111042731
(NZ)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethylidene]hydroxylamine
CID 134924868
(1S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 29223950
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048111

Frequently Asked Questions

What is the IUPAC name of (2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide?
The IUPAC name of (2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide (CID 135839461) is (2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide.
What is the SMILES notation for (2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide?
The canonical SMILES for (2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide is COc1ccc(C/N=C(NO)/C(=N/O)c2ccccc2)cc1Cl.
What is the InChIKey of (2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide?
The InChIKey is WNLIHSZEQUHGBH-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-23-14-8-7-11(9-13(14)17)10-18-16(20-22)15(19-21)12-5-3-2-4-6-12/h2-9,21-22H,10H2,1H3,(H,18,20)/b19-15+.
What are the key properties of (2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide?
(2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide has a molecular weight of 333.78 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide is sourced from PubChem (CID 135839461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).