N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide

C17H18N4O5 — CID 3289301

IUPACN-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C17H18N4O5/c1-11-3-4-12(2)14(9-11)19-15(22)6-7-16(23)20-18-10-13-5-8-17(26-13)21(24)25/h3-5,8-10H,6-7H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyPUKXQAXVQOBSNA-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.67
Rot. Bonds7

About N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide

N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide (PubChem CID 3289301) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide
PubChem CID3289301
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC NameN-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C17H18N4O5/c1-11-3-4-12(2)14(9-11)19-15(22)6-7-16(23)20-18-10-13-5-8-17(26-13)21(24)25/h3-5,8-10H,6-7H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyPUKXQAXVQOBSNA-UHFFFAOYSA-N
XLogP2.67
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3604245
N-(2,5-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
CID 3289300
N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide
CID 5005941
N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenylpropanamide
CID 913455
1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 5418895
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 28628696
3-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 5404081
N-(2,5-dimethylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3286150
N-(2,5-dimethylphenyl)-N'-[(5-methylthiophen-2-yl)methylideneamino]butanediamide
CID 3289546
N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 135560200
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide (CID 3289301) is N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide is Cc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide?
The InChIKey is PUKXQAXVQOBSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-11-3-4-12(2)14(9-11)19-15(22)6-7-16(23)20-18-10-13-5-8-17(26-13)21(24)25/h3-5,8-10H,6-7H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide?
N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide has a molecular weight of 358.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide is sourced from PubChem (CID 3289301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).