1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea

C25H25N3O5 — CID 123831828

IUPAC1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(C)Cc2cccc3c2C(=O)N(C2CCC(=O)CCC2=O)C3=O)cc1
InChIInChI=1S/C25H25N3O5/c1-15-6-8-17(9-7-15)26-25(33)27(2)14-16-4-3-5-19-22(16)24(32)28(23(19)31)20-12-10-18(29)11-13-21(20)30/h3-9,20H,10-14H2,1-2H3,(H,26,33)
InChIKeyNXDZJZDSCLOFJP-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.34
Rot. Bonds4

About 1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea

1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea (PubChem CID 123831828) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea
PubChem CID123831828
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(C)Cc2cccc3c2C(=O)N(C2CCC(=O)CCC2=O)C3=O)cc1
InChIInChI=1S/C25H25N3O5/c1-15-6-8-17(9-7-15)26-25(33)27(2)14-16-4-3-5-19-22(16)24(32)28(23(19)31)20-12-10-18(29)11-13-21(20)30/h3-9,20H,10-14H2,1-2H3,(H,26,33)
InChIKeyNXDZJZDSCLOFJP-UHFFFAOYSA-N
XLogP3.34
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 24896340
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-ethyl-1-methylurea
CID 24896343
1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea
CID 157343152
3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea
CID 24895898
3-(3,4-dichlorophenyl)-1-[[2-(2,6-dioxocyclooctyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 123224931
2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
CID 157384519
3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 158601626
2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide
CID 58307267
4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
CID 159073499
1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea
CID 21040121
2-[methyl-(4-oxocyclohexyl)amino]-N-(4-methylphenyl)acetamide
CID 79119762

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea (CID 123831828) is 1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N(C)Cc2cccc3c2C(=O)N(C2CCC(=O)CCC2=O)C3=O)cc1.
What is the InChIKey of 1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea?
The InChIKey is NXDZJZDSCLOFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-15-6-8-17(9-7-15)26-25(33)27(2)14-16-4-3-5-19-22(16)24(32)28(23(19)31)20-12-10-18(29)11-13-21(20)30/h3-9,20H,10-14H2,1-2H3,(H,26,33).
What are the key properties of 1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea?
1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea has a molecular weight of 447.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea is sourced from PubChem (CID 123831828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).