N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide

C19H21N3O3 — CID 3383793

IUPACN-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide
SMILESCC(=NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21N3O3/c1-13(14-8-10-16(11-9-14)19(2,3)4)20-21-18(23)15-6-5-7-17(12-15)22(24)25/h5-12H,1-4H3,(H,21,23)
InChIKeyOAKQSWMMLJRHPI-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.05
Rot. Bonds4

About N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide

N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide (PubChem CID 3383793) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide
PubChem CID3383793
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC NameN-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide
SMILESCC(=NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21N3O3/c1-13(14-8-10-16(11-9-14)19(2,3)4)20-21-18(23)15-6-5-7-17(12-15)22(24)25/h5-12H,1-4H3,(H,21,23)
InChIKeyOAKQSWMMLJRHPI-UHFFFAOYSA-N
XLogP4.05
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.05
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

3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
3-nitro-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 1070769
4-bromo-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6067087
4-bromo-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 7350323
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6285888
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 6005779
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide (CID 3383793) is N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide is CC(=NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide?
The InChIKey is OAKQSWMMLJRHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13(14-8-10-16(11-9-14)19(2,3)4)20-21-18(23)15-6-5-7-17(12-15)22(24)25/h5-12H,1-4H3,(H,21,23).
What are the key properties of N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide?
N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide has a molecular weight of 339.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 3383793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).