1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea

C26H25N3O5 — CID 4545161

IUPAC1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea
SMILESCOc1ccc(CN(C(=O)Nc2ccccc2)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C26H25N3O5/c1-33-21-12-8-18(9-13-21)17-28(26(32)27-19-6-4-3-5-7-19)23-16-24(30)29(25(23)31)20-10-14-22(34-2)15-11-20/h3-15,23H,16-17H2,1-2H3,(H,27,32)
InChIKeyMLYULPULNYEQKD-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.07
Rot. Bonds7

About 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea

1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea (PubChem CID 4545161) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea
PubChem CID4545161
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea
SMILESCOc1ccc(CN(C(=O)Nc2ccccc2)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C26H25N3O5/c1-33-21-12-8-18(9-13-21)17-28(26(32)27-19-6-4-3-5-7-19)23-16-24(30)29(25(23)31)20-10-14-22(34-2)15-11-20/h3-15,23H,16-17H2,1-2H3,(H,27,32)
InChIKeyMLYULPULNYEQKD-UHFFFAOYSA-N
XLogP4.07
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.07
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-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea
CID 27871428
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea
CID 2958421
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-benzyl-4-methoxybenzamide
CID 23972483
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea
CID 4637024
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 4038274
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2866607
methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167437
N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 1109187
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 23916463
1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 1366434
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
CID 3308688
(E)-4-[[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 1042400

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea?
The IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea (CID 4545161) is 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea is COc1ccc(CN(C(=O)Nc2ccccc2)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea?
The InChIKey is MLYULPULNYEQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-33-21-12-8-18(9-13-21)17-28(26(32)27-19-6-4-3-5-7-19)23-16-24(30)29(25(23)31)20-10-14-22(34-2)15-11-20/h3-15,23H,16-17H2,1-2H3,(H,27,32).
What are the key properties of 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea?
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea has a molecular weight of 459.50 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea is sourced from PubChem (CID 4545161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).