1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C30H45N5O3 — CID 89248532

About 1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 89248532) has the molecular formula C30H45N5O3 and a molecular weight of 523.72 g/mol. Its IUPAC name is 1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
• PubChem CID: 89248532
• Molecular Formula: C30H45N5O3
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.35
• IUPAC Name: 1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
• SMILES: CCCCOc1cc(OCCCC)c(C(C)C)cc1/C=N/NC(=O)Nc1ccc(N2CCN(C)CC2)cc1
• InChI: InChI=1S/C30H45N5O3/c1-6-8-18-37-28-21-29(38-19-9-7-2)27(23(3)4)20-24(28)22-31-33-30(36)32-25-10-12-26(13-11-25)35-16-14-34(5)15-17-35/h10-13,20-23H,6-9,14-19H2,1-5H3,(H2,32,33,36)/b31-22+
• InChIKey: GNXDENNXZMQHLQ-DFKUXCBWSA-N
• XLogP: 6.08
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?

The IUPAC name of 1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 89248532) is 1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

What is the SMILES notation for 1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?

The canonical SMILES for 1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is CCCCOc1cc(OCCCC)c(C(C)C)cc1/C=N/NC(=O)Nc1ccc(N2CCN(C)CC2)cc1.

What is the InChIKey of 1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?

The InChIKey is GNXDENNXZMQHLQ-DFKUXCBWSA-N. The full InChI is InChI=1S/C30H45N5O3/c1-6-8-18-37-28-21-29(38-19-9-7-2)27(23(3)4)20-24(28)22-31-33-30(36)32-25-10-12-26(13-11-25)35-16-14-34(5)15-17-35/h10-13,20-23H,6-9,14-19H2,1-5H3,(H2,32,33,36)/b31-22+.

What are the key properties of 1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?

1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 523.72 g/mol, XLogP of 6.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 89248532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).