methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate

C34H35N5O3 — CID 89203031

About methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate

methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 89203031) has the molecular formula C34H35N5O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
• PubChem CID: 89203031
• Molecular Formula: C34H35N5O3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.27
• IUPAC Name: methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
• SMILES: C=C(c1ccccc1)N(C(=O)N(N)c1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C34H35N5O3/c1-26(27-12-6-3-7-13-27)38(30-16-10-5-11-17-30)34(41)39(35)31-20-18-29(19-21-31)36-22-24-37(25-23-36)32(33(40)42-2)28-14-8-4-9-15-28/h3-21,32H,1,22-25,35H2,2H3
• InChIKey: KXBQMBUKDVCGMC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 82.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate?

The IUPAC name of methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate (CID 89203031) is methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate.

What is the SMILES notation for methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate?

The canonical SMILES for methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate is C=C(c1ccccc1)N(C(=O)N(N)c1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)cc1)c1ccccc1.

What is the InChIKey of methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate?

The InChIKey is KXBQMBUKDVCGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O3/c1-26(27-12-6-3-7-13-27)38(30-16-10-5-11-17-30)34(41)39(35)31-20-18-29(19-21-31)36-22-24-37(25-23-36)32(33(40)42-2)28-14-8-4-9-15-28/h3-21,32H,1,22-25,35H2,2H3.

What are the key properties of methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate?

methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 561.69 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[amino-[phenyl(1-phenylethenyl)carbamoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 89203031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).