1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea

C27H28ClN5O4 — CID 165101911

About 1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea

1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea (PubChem CID 165101911) has the molecular formula C27H28ClN5O4 and a molecular weight of 522.01 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea
• PubChem CID: 165101911
• Molecular Formula: C27H28ClN5O4
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea
• SMILES: C=C1CCC(N2C(=O)C=C(Nc3cc(C)cc(C(C)NC(=O)Nc4ccc(C)c(Cl)c4)c3)C2=O)C(=O)N1
• InChI: InChI=1S/C27H28ClN5O4/c1-14-9-18(17(4)30-27(37)32-19-7-5-15(2)21(28)12-19)11-20(10-14)31-22-13-24(34)33(26(22)36)23-8-6-16(3)29-25(23)35/h5,7,9-13,17,23,31H,3,6,8H2,1-2,4H3,(H,29,35)(H2,30,32,37)
• InChIKey: MXCUDVWYDXETQP-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea (CID 165101911) is 1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea.

What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea?

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea is C=C1CCC(N2C(=O)C=C(Nc3cc(C)cc(C(C)NC(=O)Nc4ccc(C)c(Cl)c4)c3)C2=O)C(=O)N1.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea?

The InChIKey is MXCUDVWYDXETQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4/c1-14-9-18(17(4)30-27(37)32-19-7-5-15(2)21(28)12-19)11-20(10-14)31-22-13-24(34)33(26(22)36)23-8-6-16(3)29-25(23)35/h5,7,9-13,17,23,31H,3,6,8H2,1-2,4H3,(H,29,35)(H2,30,32,37).

What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea?

1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea has a molecular weight of 522.01 g/mol, XLogP of 4.30, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea is sourced from PubChem (CID 165101911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).