N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide

C18H18ClN3O4 — CID 25247253

IUPACN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H18ClN3O4/c1-11-4-5-12(2)18(13(11)3)26-10-17(23)21-20-9-14-6-7-15(19)16(8-14)22(24)25/h4-9H,10H2,1-3H3,(H,21,23)/b20-9+
InChIKeyXLOJWXGECLALPR-AWQFTUOYSA-N
MW375.81 g/mol
LogP3.70
Rot. Bonds6

About N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 25247253) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
PubChem CID25247253
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H18ClN3O4/c1-11-4-5-12(2)18(13(11)3)26-10-17(23)21-20-9-14-6-7-15(19)16(8-14)22(24)25/h4-9H,10H2,1-3H3,(H,21,23)/b20-9+
InChIKeyXLOJWXGECLALPR-AWQFTUOYSA-N
XLogP3.70
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.70
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-methoxy-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 19182437
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 6895231
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 3961255
N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3891908
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143782
2-(2,5-dichlorophenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135610802
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3896969
[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 25247246
N-[(E)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135643906
methyl 4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 6894994
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-methylnaphthalene-1-carboxamide
CID 110524931

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
The IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide (CID 25247253) is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
The InChIKey is XLOJWXGECLALPR-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-11-4-5-12(2)18(13(11)3)26-10-17(23)21-20-9-14-6-7-15(19)16(8-14)22(24)25/h4-9H,10H2,1-3H3,(H,21,23)/b20-9+.
What are the key properties of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 375.81 g/mol, XLogP of 3.70, 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-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 25247253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).