N-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide

C21H19N3O4 — CID 6869113

IUPACN-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)N/N=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C21H19N3O4/c1-14-6-8-16(9-7-14)23-19(25)10-11-20(26)24-22-12-15-13-28-18-5-3-2-4-17(18)21(15)27/h2-9,12-13H,10-11H2,1H3,(H,23,25)(H,24,26)/b22-12+
InChIKeyYUWHFRCTVADPSY-WSDLNYQXSA-N
MW377.40 g/mol
LogP2.97
Rot. Bonds6

About N-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide

N-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide (PubChem CID 6869113) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide
PubChem CID6869113
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)N/N=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C21H19N3O4/c1-14-6-8-16(9-7-14)23-19(25)10-11-20(26)24-22-12-15-13-28-18-5-3-2-4-17(18)21(15)27/h2-9,12-13H,10-11H2,1H3,(H,23,25)(H,24,26)/b22-12+
InChIKeyYUWHFRCTVADPSY-WSDLNYQXSA-N
XLogP2.97
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide?
The IUPAC name of N-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide (CID 6869113) is N-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide is Cc1ccc(NC(=O)CCC(=O)N/N=C/c2coc3ccccc3c2=O)cc1.
What is the InChIKey of N-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide?
The InChIKey is YUWHFRCTVADPSY-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14-6-8-16(9-7-14)23-19(25)10-11-20(26)24-22-12-15-13-28-18-5-3-2-4-17(18)21(15)27/h2-9,12-13H,10-11H2,1H3,(H,23,25)(H,24,26)/b22-12+.
What are the key properties of N-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide?
N-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide has a molecular weight of 377.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]butanediamide is sourced from PubChem (CID 6869113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).