N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide

C18H19N3O3 — CID 840460

IUPACN-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
SMILESCCc1ccc(C(C)=NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O3/c1-4-14-6-9-15(10-7-14)13(3)19-20-18(22)16-8-5-12(2)17(11-16)21(23)24/h5-11H,4H2,1-3H3,(H,20,22)
InChIKeyPWJLMTKDQVGDNJ-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.62
Rot. Bonds5

About N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide

N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide (PubChem CID 840460) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
PubChem CID840460
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
SMILESCCc1ccc(C(C)=NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O3/c1-4-14-6-9-15(10-7-14)13(3)19-20-18(22)16-8-5-12(2)17(11-16)21(23)24/h5-11H,4H2,1-3H3,(H,20,22)
InChIKeyPWJLMTKDQVGDNJ-UHFFFAOYSA-N
XLogP3.62
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6265756
N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 4277807
N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6034623
N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]acetamide
CID 6272511
N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide
CID 4097722
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6138668
3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
CID 6055861
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4538116
4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 905379
N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
CID 4249244
2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
CID 6145272

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide (CID 840460) is N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide is CCc1ccc(C(C)=NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide?
The InChIKey is PWJLMTKDQVGDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-4-14-6-9-15(10-7-14)13(3)19-20-18(22)16-8-5-12(2)17(11-16)21(23)24/h5-11H,4H2,1-3H3,(H,20,22).
What are the key properties of N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide?
N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide has a molecular weight of 325.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 840460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).