4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide

C33H41N5O4 — CID 22010823

About 4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide

4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide (PubChem CID 22010823) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is 4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide
• PubChem CID: 22010823
• Molecular Formula: C33H41N5O4
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.32
• IUPAC Name: 4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide
• SMILES: CC(C)c1ccccc1C(=O)Nc1ccc(C(=O)N(C)c2ccccc2OCCCNC(=O)N2CCN(C)CC2)cc1
• InChI: InChI=1S/C33H41N5O4/c1-24(2)27-10-5-6-11-28(27)31(39)35-26-16-14-25(15-17-26)32(40)37(4)29-12-7-8-13-30(29)42-23-9-18-34-33(41)38-21-19-36(3)20-22-38/h5-8,10-17,24H,9,18-23H2,1-4H3,(H,34,41)(H,35,39)
• InChIKey: JCRMYPCPHASQNL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide?

The IUPAC name of 4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide (CID 22010823) is 4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide?

The canonical SMILES for 4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide is CC(C)c1ccccc1C(=O)Nc1ccc(C(=O)N(C)c2ccccc2OCCCNC(=O)N2CCN(C)CC2)cc1.

What is the InChIKey of 4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide?

The InChIKey is JCRMYPCPHASQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O4/c1-24(2)27-10-5-6-11-28(27)31(39)35-26-16-14-25(15-17-26)32(40)37(4)29-12-7-8-13-30(29)42-23-9-18-34-33(41)38-21-19-36(3)20-22-38/h5-8,10-17,24H,9,18-23H2,1-4H3,(H,34,41)(H,35,39).

What are the key properties of 4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide?

4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide has a molecular weight of 571.72 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide is sourced from PubChem (CID 22010823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).