2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide

C18H18ClN3O4 — CID 1087227

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)COc1cc(C)c(Cl)c(C)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O4/c1-11-7-16(8-12(2)18(11)19)26-10-17(23)21-20-13(3)14-5-4-6-15(9-14)22(24)25/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyKFTIKFJWYSWNPA-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.78
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide (PubChem CID 1087227) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
PubChem CID1087227
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)COc1cc(C)c(Cl)c(C)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O4/c1-11-7-16(8-12(2)18(11)19)26-10-17(23)21-20-13(3)14-5-4-6-15(9-14)22(24)25/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyKFTIKFJWYSWNPA-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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

2-(3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 927162
2-(2-methylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 5404940
2-(2,3-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 23010565
2-(2-fluorophenoxy)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 7934903
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 5230409
2-(2-cyanophenoxy)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 9467669
N-[(Z)-1-(3-nitrophenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6084898
2-(3,4-dimethylphenyl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4014223
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000
2-(4-nitrophenoxy)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3480695
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide (CID 1087227) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide is CC(=NNC(=O)COc1cc(C)c(Cl)c(C)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?
The InChIKey is KFTIKFJWYSWNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-11-7-16(8-12(2)18(11)19)26-10-17(23)21-20-13(3)14-5-4-6-15(9-14)22(24)25/h4-9H,10H2,1-3H3,(H,21,23).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 375.81 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 1087227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).