1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane

C31H41ClN4O3 — CID 161324039

About 1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane

1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane (PubChem CID 161324039) has the molecular formula C31H41ClN4O3 and a molecular weight of 553.15 g/mol. Its IUPAC name is 1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane.

Molecular Properties

• Compound Name: 1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane
• PubChem CID: 161324039
• Molecular Formula: C31H41ClN4O3
• Molecular Weight: 553.15 g/mol
• Exact Mass: 552.29
• IUPAC Name: 1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane
• SMILES: C.NC(=O)N(O)CCCOc1ccc(CCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C30H37ClN4O3.CH4/c31-27-13-11-26(12-14-27)29(25-7-2-1-3-8-25)34-21-19-33(20-22-34)17-4-6-24-9-15-28(16-10-24)38-23-5-18-35(37)30(32)36;/h1-3,7-16,29,37H,4-6,17-23H2,(H2,32,36);1H4/t29-;/m1./s1
• InChIKey: VKNIDVPHMFSVGL-XXIQNXCHSA-N
• XLogP: 5.85
• TPSA: 82.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.15
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane?

The IUPAC name of 1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane (CID 161324039) is 1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane.

What is the SMILES notation for 1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane?

The canonical SMILES for 1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane is C.NC(=O)N(O)CCCOc1ccc(CCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of 1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane?

The InChIKey is VKNIDVPHMFSVGL-XXIQNXCHSA-N. The full InChI is InChI=1S/C30H37ClN4O3.CH4/c31-27-13-11-26(12-14-27)29(25-7-2-1-3-8-25)34-21-19-33(20-22-34)17-4-6-24-9-15-28(16-10-24)38-23-5-18-35(37)30(32)36;/h1-3,7-16,29,37H,4-6,17-23H2,(H2,32,36);1H4/t29-;/m1./s1.

What are the key properties of 1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane?

1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane has a molecular weight of 553.15 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane is sourced from PubChem (CID 161324039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).