4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide

C18H18ClN3O4 — CID 6870626

IUPAC4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O4/c1-13-10-15(19)7-8-17(13)26-9-3-6-18(23)21-20-12-14-4-2-5-16(11-14)22(24)25/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H,21,23)/b20-12+
InChIKeyGHKOJLATUFHKTC-UDWIEESQSA-N
MW375.81 g/mol
LogP3.87
Rot. Bonds8

About 4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide

4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide (PubChem CID 6870626) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
PubChem CID6870626
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O4/c1-13-10-15(19)7-8-17(13)26-9-3-6-18(23)21-20-12-14-4-2-5-16(11-14)22(24)25/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H,21,23)/b20-12+
InChIKeyGHKOJLATUFHKTC-UDWIEESQSA-N
XLogP3.87
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-(2,4-dichlorophenoxy)-N'-[(E)-(4-methyl-3-nitrophenyl)methylidene]butanehydrazide
CID 6877060
4-(2,4-dichlorophenoxy)-N'-{3-nitro-4-methoxybenzylidene}butanohydrazide
CID 9639885
4-(2,4-dichlorophenoxy)-N'-[(1E)-(3-nitrophenyl)methylene]butanohydrazide
CID 9682140
N'-{(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene}acetohydrazide
CID 5349970
2-(4-chlorophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135688386
N'-(4-Chlorobenzylidene)-2-(4-nitrophenoxy)acetohydrazide
CID 6869315
2-(4-Chlorophenoxy)-N'-(3-nitrobenzylidene)acetohydrazide
CID 6870633
2-(4-Chlorophenoxy)-N'-(4-nitrobenzylidene)acetohydrazide
CID 6870634
N'-(2-Ethoxybenzylidene)-2-(4-nitrophenoxy)acetohydrazide
CID 9558305
2-(4-Chlorophenoxy)-N'-(4-nitrobenzylidene)propanohydrazide
CID 9630732
N'-(4-((4-Chlorobenzyl)oxy)benzylidene)-2-(4-nitrophenoxy)propanohydrazide
CID 9635508
4-(4-chloro-2-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]butanamide
CID 5562538

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide (CID 6870626) is 4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide is Cc1cc(Cl)ccc1OCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide?
The InChIKey is GHKOJLATUFHKTC-UDWIEESQSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-13-10-15(19)7-8-17(13)26-9-3-6-18(23)21-20-12-14-4-2-5-16(11-14)22(24)25/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H,21,23)/b20-12+.
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide?
4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide has a molecular weight of 375.81 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]butanamide is sourced from PubChem (CID 6870626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).