N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide

C21H18N4O4 — CID 4596802

IUPACN-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cccc2ccccc12)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18N4O4/c26-20(23-19-10-4-7-16-6-1-2-9-18(16)19)11-12-21(27)24-22-14-15-5-3-8-17(13-15)25(28)29/h1-10,13-14H,11-12H2,(H,23,26)(H,24,27)
InChIKeyIASJVZCAVCLZBZ-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.62
Rot. Bonds7

About N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide

N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide (PubChem CID 4596802) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
PubChem CID4596802
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC NameN-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cccc2ccccc12)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18N4O4/c26-20(23-19-10-4-7-16-6-1-2-9-18(16)19)11-12-21(27)24-22-14-15-5-3-8-17(13-15)25(28)29/h1-10,13-14H,11-12H2,(H,23,26)(H,24,27)
InChIKeyIASJVZCAVCLZBZ-UHFFFAOYSA-N
XLogP3.62
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide (CID 4596802) is N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1cccc2ccccc12)NN=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is IASJVZCAVCLZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c26-20(23-19-10-4-7-16-6-1-2-9-18(16)19)11-12-21(27)24-22-14-15-5-3-8-17(13-15)25(28)29/h1-10,13-14H,11-12H2,(H,23,26)(H,24,27).
What are the key properties of N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide?
N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide has a molecular weight of 390.40 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 4596802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).