3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide

C31H37N3O2 — CID 21480426

About 3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide

3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide (PubChem CID 21480426) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide.

Molecular Properties

• Compound Name: 3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide
• PubChem CID: 21480426
• Molecular Formula: C31H37N3O2
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.29
• IUPAC Name: 3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide
• SMILES: C=CCN1CC(C)N(C(c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccccc3)c2)CC1C
• InChI: InChI=1S/C31H37N3O2/c1-5-18-32-21-24(4)34(22-23(32)3)30(26-13-11-17-29(35)20-26)25-12-10-14-27(19-25)31(36)33(6-2)28-15-8-7-9-16-28/h5,7-17,19-20,23-24,30,35H,1,6,18,21-22H2,2-4H3
• InChIKey: NISGUHIGOSUSTL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide?

The IUPAC name of 3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide (CID 21480426) is 3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide.

What is the SMILES notation for 3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide?

The canonical SMILES for 3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide is C=CCN1CC(C)N(C(c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccccc3)c2)CC1C.

What is the InChIKey of 3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide?

The InChIKey is NISGUHIGOSUSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-5-18-32-21-24(4)34(22-23(32)3)30(26-13-11-17-29(35)20-26)25-12-10-14-27(19-25)31(36)33(6-2)28-15-8-7-9-16-28/h5,7-17,19-20,23-24,30,35H,1,6,18,21-22H2,2-4H3.

What are the key properties of 3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide?

3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide has a molecular weight of 483.66 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide is sourced from PubChem (CID 21480426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).