N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide

C17H16ClN3O4 — CID 6895231

IUPACN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C17H16ClN3O4/c1-11-3-5-14(7-12(11)2)25-10-17(22)20-19-9-13-4-6-15(18)16(8-13)21(23)24/h3-9H,10H2,1-2H3,(H,20,22)/b19-9+
InChIKeyZRURFCNHPGFADG-DJKKODMXSA-N
MW361.79 g/mol
LogP3.39
Rot. Bonds6

About N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 6895231) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
PubChem CID6895231
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C17H16ClN3O4/c1-11-3-5-14(7-12(11)2)25-10-17(22)20-19-9-13-4-6-15(18)16(8-13)21(23)24/h3-9H,10H2,1-2H3,(H,20,22)/b19-9+
InChIKeyZRURFCNHPGFADG-DJKKODMXSA-N
XLogP3.39
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 25247253
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 39819572
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[4-[2-[(2E)-2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenoxy]acetamide
CID 89119467
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 3961255
2-(3-chlorophenoxy)-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 19165680
2-(3,4-dimethylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 71950738
2-(3,4-dimethylphenoxy)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 71950693
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316133
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 40520553
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 9316748
2-(4-chlorophenoxy)-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]acetamide
CID 9257149
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 689639

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide (CID 6895231) is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide is Cc1ccc(OCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is ZRURFCNHPGFADG-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-11-3-5-14(7-12(11)2)25-10-17(22)20-19-9-13-4-6-15(18)16(8-13)21(23)24/h3-9H,10H2,1-2H3,(H,20,22)/b19-9+.
What are the key properties of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide?
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 361.79 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 6895231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).