4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide

C17H18N4O3 — CID 45146807

IUPAC4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1c(C)cc(C)nc1C
InChIInChI=1S/C17H18N4O3/c1-10-9-11(2)18-12(3)16(10)13(4)19-20-17(22)14-5-7-15(8-6-14)21(23)24/h5-9H,1-4H3,(H,20,22)/b19-13+
InChIKeyBSGZOCHMTVSTQH-CPNJWEJPSA-N
MW326.36 g/mol
LogP3.07
Rot. Bonds4

About 4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide

4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide (PubChem CID 45146807) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide
PubChem CID45146807
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1c(C)cc(C)nc1C
InChIInChI=1S/C17H18N4O3/c1-10-9-11(2)18-12(3)16(10)13(4)19-20-17(22)14-5-7-15(8-6-14)21(23)24/h5-9H,1-4H3,(H,20,22)/b19-13+
InChIKeyBSGZOCHMTVSTQH-CPNJWEJPSA-N
XLogP3.07
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.07
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-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-4-nitrobenzamide
CID 5438350
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-nitrobenzamide
CID 7937122
N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 4185393
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
4-nitro-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide
CID 5217077
4-ethoxy-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3516509

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide?
The IUPAC name of 4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide (CID 45146807) is 4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide?
The canonical SMILES for 4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1c(C)cc(C)nc1C.
What is the InChIKey of 4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide?
The InChIKey is BSGZOCHMTVSTQH-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-10-9-11(2)18-12(3)16(10)13(4)19-20-17(22)14-5-7-15(8-6-14)21(23)24/h5-9H,1-4H3,(H,20,22)/b19-13+.
What are the key properties of 4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide?
4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide has a molecular weight of 326.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide is sourced from PubChem (CID 45146807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).