3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride

C25H33Cl2N3O2 — CID 157312560

About 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride

3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride (PubChem CID 157312560) has the molecular formula C25H33Cl2N3O2 and a molecular weight of 478.46 g/mol. Its IUPAC name is 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride
• PubChem CID: 157312560
• Molecular Formula: C25H33Cl2N3O2
• Molecular Weight: 478.46 g/mol
• Exact Mass: 477.19
• IUPAC Name: 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride
• SMILES: C=C(C)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(C)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C25H31N3O2.2ClH/c1-19(2)21-8-11-23-24(18-21)30-25(29)28(23)13-5-4-12-26-14-16-27(17-15-26)22-9-6-20(3)7-10-22;;/h6-11,18H,1,4-5,12-17H2,2-3H3;2*1H
• InChIKey: PDRSCVOMLWTTOG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 41.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.46
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride?

The IUPAC name of 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride (CID 157312560) is 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride.

What is the SMILES notation for 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride?

The canonical SMILES for 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride is C=C(C)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(C)cc2)CC1.Cl.Cl.

What is the InChIKey of 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride?

The InChIKey is PDRSCVOMLWTTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2.2ClH/c1-19(2)21-8-11-23-24(18-21)30-25(29)28(23)13-5-4-12-26-14-16-27(17-15-26)22-9-6-20(3)7-10-22;;/h6-11,18H,1,4-5,12-17H2,2-3H3;2*1H.

What are the key properties of 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride?

3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride has a molecular weight of 478.46 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride is sourced from PubChem (CID 157312560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).