3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one

C31H35N5O3 — CID 123607899

About 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one

3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one (PubChem CID 123607899) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one
• PubChem CID: 123607899
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one
• SMILES: CN1CCN(C(=O)Cn2c(=O)oc3c(N4CCN(Cc5cccc(-c6ccccc6)c5)CC4)cccc32)CC1
• InChI: InChI=1S/C31H35N5O3/c1-32-13-17-35(18-14-32)29(37)23-36-28-12-6-11-27(30(28)39-31(36)38)34-19-15-33(16-20-34)22-24-7-5-10-26(21-24)25-8-3-2-4-9-25/h2-12,21H,13-20,22-23H2,1H3
• InChIKey: RHXCEWBODICKEB-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 65.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one (CID 123607899) is 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one is CN1CCN(C(=O)Cn2c(=O)oc3c(N4CCN(Cc5cccc(-c6ccccc6)c5)CC4)cccc32)CC1.

What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one?

The InChIKey is RHXCEWBODICKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-32-13-17-35(18-14-32)29(37)23-36-28-12-6-11-27(30(28)39-31(36)38)34-19-15-33(16-20-34)22-24-7-5-10-26(21-24)25-8-3-2-4-9-25/h2-12,21H,13-20,22-23H2,1H3.

What are the key properties of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one?

3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one has a molecular weight of 525.65 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 123607899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).