acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate

C30H33N3O7 — CID 66886796

About acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate

acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate (PubChem CID 66886796) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate
• PubChem CID: 66886796
• Molecular Formula: C30H33N3O7
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.23
• IUPAC Name: acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate
• SMILES: CC(=O)O.CC(=O)Oc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)c1
• InChI: InChI=1S/C28H29N3O5.C2H4O2/c1-21(32)36-26-9-5-8-23(18-26)28(34)29-19-27(33)31-16-14-30(15-17-31)24-10-12-25(13-11-24)35-20-22-6-3-2-4-7-22;1-2(3)4/h2-13,18H,14-17,19-20H2,1H3,(H,29,34);1H3,(H,3,4)
• InChIKey: VDWCRRAPNWVIRP-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate?

The IUPAC name of acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate (CID 66886796) is acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate.

What is the SMILES notation for acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate?

The canonical SMILES for acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate is CC(=O)O.CC(=O)Oc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)c1.

What is the InChIKey of acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate?

The InChIKey is VDWCRRAPNWVIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5.C2H4O2/c1-21(32)36-26-9-5-8-23(18-26)28(34)29-19-27(33)31-16-14-30(15-17-31)24-10-12-25(13-11-24)35-20-22-6-3-2-4-7-22;1-2(3)4/h2-13,18H,14-17,19-20H2,1H3,(H,29,34);1H3,(H,3,4).

What are the key properties of acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate?

acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate has a molecular weight of 547.61 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 66886796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).