N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide

C28H39N4O7+ — CID 19920364

About N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide

N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide (PubChem CID 19920364) has the molecular formula C28H39N4O7+ and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide
• PubChem CID: 19920364
• Molecular Formula: C28H39N4O7+
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.28
• IUPAC Name: N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide
• SMILES: COc1ccc2c(c1)OC(CCNC(=O)CCN1CCN(CCc3ccc(OC)c(OC)c3OC)CC1)[N+]2=O
• InChI: InChI=1S/C28H38N4O7/c1-35-21-6-7-22-24(19-21)39-26(32(22)34)9-12-29-25(33)11-14-31-17-15-30(16-18-31)13-10-20-5-8-23(36-2)28(38-4)27(20)37-3/h5-8,19,26H,9-18H2,1-4H3/p+1
• InChIKey: PFZGTJWSRSXXPS-UHFFFAOYSA-O
• XLogP: 2.61
• TPSA: 101.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide?

The IUPAC name of N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide (CID 19920364) is N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide.

What is the SMILES notation for N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide?

The canonical SMILES for N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide is COc1ccc2c(c1)OC(CCNC(=O)CCN1CCN(CCc3ccc(OC)c(OC)c3OC)CC1)[N+]2=O.

What is the InChIKey of N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide?

The InChIKey is PFZGTJWSRSXXPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H38N4O7/c1-35-21-6-7-22-24(19-21)39-26(32(22)34)9-12-29-25(33)11-14-31-17-15-30(16-18-31)13-10-20-5-8-23(36-2)28(38-4)27(20)37-3/h5-8,19,26H,9-18H2,1-4H3/p+1.

What are the key properties of N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide?

N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide has a molecular weight of 543.64 g/mol, XLogP of 2.61, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 19920364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).