3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide

C20H17N3O3 — CID 5109647

IUPAC3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide
SMILESCC(=NNC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc2ccccc2c1
InChIInChI=1S/C20H17N3O3/c1-13-11-18(9-10-19(13)23(25)26)20(24)22-21-14(2)16-8-7-15-5-3-4-6-17(15)12-16/h3-12H,1-2H3,(H,22,24)
InChIKeyLBYWUIPXZYCQCP-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.21
Rot. Bonds4

About 3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide

3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide (PubChem CID 5109647) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide
PubChem CID5109647
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide
SMILESCC(=NNC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc2ccccc2c1
InChIInChI=1S/C20H17N3O3/c1-13-11-18(9-10-19(13)23(25)26)20(24)22-21-14(2)16-8-7-15-5-3-4-6-17(15)12-16/h3-12H,1-2H3,(H,22,24)
InChIKeyLBYWUIPXZYCQCP-UHFFFAOYSA-N
XLogP4.21
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.21
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-[1-(4-methoxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4667639
N-[(E)-1-(3-aminophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 19685688
N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4538116
N-[1-(2,4-dimethylphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 3285738
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 135683419
N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 4277807
N-[1-(3-hydroxyphenyl)ethylideneamino]naphthalene-2-carboxamide
CID 139767693
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 135607544
4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
CID 4135118
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]naphthalene-2-carboxamide
CID 124908769
4-bromo-N-(1-naphthalen-2-ylethylideneamino)benzamide
CID 4299606
2-methyl-N-(1-naphthalen-2-ylethylideneamino)pyridine-4-carboxamide
CID 174219694

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide (CID 5109647) is 3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide is CC(=NNC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc2ccccc2c1.
What is the InChIKey of 3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide?
The InChIKey is LBYWUIPXZYCQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-13-11-18(9-10-19(13)23(25)26)20(24)22-21-14(2)16-8-7-15-5-3-4-6-17(15)12-16/h3-12H,1-2H3,(H,22,24).
What are the key properties of 3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide?
3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide has a molecular weight of 347.37 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide is sourced from PubChem (CID 5109647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).