(2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide

C21H22ClN3O3 — CID 162434755

IUPAC(2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C1\CCc2c(Cl)cccc21
InChIInChI=1S/C21H22ClN3O3/c1-13-6-4-8-16(20(25-27-3)21(26)23-2)17(13)12-28-24-19-11-10-14-15(19)7-5-9-18(14)22/h4-9H,10-12H2,1-3H3,(H,23,26)/b24-19+,25-20+
InChIKeySGODAJGHMBJQGK-WJFDJXNHSA-N
MW399.88 g/mol
LogP3.61
Rot. Bonds6

About (2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 162434755) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
PubChem CID162434755
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C1\CCc2c(Cl)cccc21
InChIInChI=1S/C21H22ClN3O3/c1-13-6-4-8-16(20(25-27-3)21(26)23-2)17(13)12-28-24-19-11-10-14-15(19)7-5-9-18(14)22/h4-9H,10-12H2,1-3H3,(H,23,26)/b24-19+,25-20+
InChIKeySGODAJGHMBJQGK-WJFDJXNHSA-N
XLogP3.61
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 170087806
methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162434693
(2E)-2-[2-[[(E)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024258
(2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024349
(2E)-2-[2-[[(E)-4-(2-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162385319
(2Z)-2-[2-[[(Z)-3-formyliminobutan-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 54286590
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024252
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024147
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-(3-methylphenyl)methylideneamino]oxymethyl]phenyl]acetamide
CID 162441232
(2E)-2-[2-[[(E)-4-(3-hydroxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 166885244
(2E)-2-[2-[[(Z)-[1-(3,4-difluorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 172562935
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]acetamide
CID 170278670

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide (CID 162434755) is (2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C1\CCc2c(Cl)cccc21.
What is the InChIKey of (2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is SGODAJGHMBJQGK-WJFDJXNHSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13-6-4-8-16(20(25-27-3)21(26)23-2)17(13)12-28-24-19-11-10-14-15(19)7-5-9-18(14)22/h4-9H,10-12H2,1-3H3,(H,23,26)/b24-19+,25-20+.
What are the key properties of (2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 399.88 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 162434755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).