N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide

C23H23N3O4 — CID 11957192

IUPACN-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)cc1
InChIInChI=1S/C23H23N3O4/c1-15-2-8-18(9-3-15)25-23(29)17-6-4-16(5-7-17)14-24-19-20(22(28)21(19)27)26-10-12-30-13-11-26/h2-9,24H,10-14H2,1H3,(H,25,29)
InChIKeyYQGYCWSADZMXQJ-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.29
Rot. Bonds6

About N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide

N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide (PubChem CID 11957192) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide
PubChem CID11957192
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)cc1
InChIInChI=1S/C23H23N3O4/c1-15-2-8-18(9-3-15)25-23(29)17-6-4-16(5-7-17)14-24-19-20(22(28)21(19)27)26-10-12-30-13-11-26/h2-9,24H,10-14H2,1H3,(H,25,29)
InChIKeyYQGYCWSADZMXQJ-UHFFFAOYSA-N
XLogP2.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide?
The IUPAC name of N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide (CID 11957192) is N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide?
The canonical SMILES for N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide?
The InChIKey is YQGYCWSADZMXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15-2-8-18(9-3-15)25-23(29)17-6-4-16(5-7-17)14-24-19-20(22(28)21(19)27)26-10-12-30-13-11-26/h2-9,24H,10-14H2,1H3,(H,25,29).
What are the key properties of N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide?
N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide has a molecular weight of 405.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide is sourced from PubChem (CID 11957192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).