1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane

C32H39ClN4O5 — CID 158606131

About 1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane

1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane (PubChem CID 158606131) has the molecular formula C32H39ClN4O5 and a molecular weight of 595.14 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane
• PubChem CID: 158606131
• Molecular Formula: C32H39ClN4O5
• Molecular Weight: 595.14 g/mol
• Exact Mass: 594.26
• IUPAC Name: 1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane
• SMILES: C.C=O.NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(O)c1
• InChI: InChI=1S/C30H33ClN4O4.CH2O.CH4/c31-26-12-10-25(11-13-26)29(24-7-2-1-3-8-24)34-18-16-33(17-19-34)20-21-39-28-14-9-23(22-27(28)36)6-4-5-15-35(38)30(32)37;1-2;/h1-3,7-14,22,29,36,38H,5,15-21H2,(H2,32,37);1H2;1H4/t29-;;/m1../s1
• InChIKey: HWGBLCZCHWMVJR-SYXKTQFYSA-N
• XLogP: 4.79
• TPSA: 119.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.14
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane?

The IUPAC name of 1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane (CID 158606131) is 1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane.

What is the SMILES notation for 1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane?

The canonical SMILES for 1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane is C.C=O.NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(O)c1.

What is the InChIKey of 1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane?

The InChIKey is HWGBLCZCHWMVJR-SYXKTQFYSA-N. The full InChI is InChI=1S/C30H33ClN4O4.CH2O.CH4/c31-26-12-10-25(11-13-26)29(24-7-2-1-3-8-24)34-18-16-33(17-19-34)20-21-39-28-14-9-23(22-27(28)36)6-4-5-15-35(38)30(32)37;1-2;/h1-3,7-14,22,29,36,38H,5,15-21H2,(H2,32,37);1H2;1H4/t29-;;/m1../s1.

What are the key properties of 1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane?

1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane has a molecular weight of 595.14 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane is sourced from PubChem (CID 158606131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).