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

C24H25N3O5 — CID 20888659

IUPACN-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1
InChIInChI=1S/C24H25N3O5/c1-31-19-5-3-2-4-18(19)15-26-24(30)17-8-6-16(7-9-17)14-25-20-21(23(29)22(20)28)27-10-12-32-13-11-27/h2-9,25H,10-15H2,1H3,(H,26,30)
InChIKeyQJBXZJSEMYLCCY-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.67
Rot. Bonds8

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

N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide (PubChem CID 20888659) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide
PubChem CID20888659
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC NameN-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1
InChIInChI=1S/C24H25N3O5/c1-31-19-5-3-2-4-18(19)15-26-24(30)17-8-6-16(7-9-17)14-25-20-21(23(29)22(20)28)27-10-12-32-13-11-27/h2-9,25H,10-15H2,1H3,(H,26,30)
InChIKeyQJBXZJSEMYLCCY-UHFFFAOYSA-N
XLogP1.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 46778220
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4-(4-acetylpiperazine-1-carbonyl)-N-[(2-methoxyphenyl)methyl]benzamide
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CID 9404711
4-hydrazinyl-N-[(2-methoxyphenyl)methyl]benzamide
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CID 109047377
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CID 91813629
N-[(2-methoxyphenyl)methyl]-2-methyl-6-morpholin-4-ylpyrimidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide (CID 20888659) is N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide is COc1ccccc1CNC(=O)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide?
The InChIKey is QJBXZJSEMYLCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-31-19-5-3-2-4-18(19)15-26-24(30)17-8-6-16(7-9-17)14-25-20-21(23(29)22(20)28)27-10-12-32-13-11-27/h2-9,25H,10-15H2,1H3,(H,26,30).
What are the key properties of N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide?
N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide has a molecular weight of 435.48 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide is sourced from PubChem (CID 20888659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).