methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate

C24H27N3O5 — CID 2984196

IUPACmethyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2CC(C)C)cc1
InChIInChI=1S/C24H27N3O5/c1-15(2)14-26-20(22(29)27(24(26)31)19-11-5-16(3)6-12-19)13-21(28)25-18-9-7-17(8-10-18)23(30)32-4/h5-12,15,20H,13-14H2,1-4H3,(H,25,28)
InChIKeyQITYXUJWOGEUQT-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.60
Rot. Bonds7

About methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 2984196) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID2984196
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Namemethyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2CC(C)C)cc1
InChIInChI=1S/C24H27N3O5/c1-15(2)14-26-20(22(29)27(24(26)31)19-11-5-16(3)6-12-19)13-21(28)25-18-9-7-17(8-10-18)23(30)32-4/h5-12,15,20H,13-14H2,1-4H3,(H,25,28)
InChIKeyQITYXUJWOGEUQT-UHFFFAOYSA-N
XLogP3.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (CID 2984196) is methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2CC(C)C)cc1.
What is the InChIKey of methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is QITYXUJWOGEUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-15(2)14-26-20(22(29)27(24(26)31)19-11-5-16(3)6-12-19)13-21(28)25-18-9-7-17(8-10-18)23(30)32-4/h5-12,15,20H,13-14H2,1-4H3,(H,25,28).
What are the key properties of methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 437.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2984196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).