ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride

C29H40ClN3O6 — CID 68977188

About ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride

ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride (PubChem CID 68977188) has the molecular formula C29H40ClN3O6 and a molecular weight of 562.11 g/mol. Its IUPAC name is ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride
• PubChem CID: 68977188
• Molecular Formula: C29H40ClN3O6
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.26
• IUPAC Name: ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride
• SMILES: CCOC(=O)CCCN1C(=O)COc2ccc(OCCCCN3CCN(c4ccccc4OC)CC3)cc21.Cl
• InChI: InChI=1S/C29H39N3O6.ClH/c1-3-36-29(34)11-8-15-32-25-21-23(12-13-27(25)38-22-28(32)33)37-20-7-6-14-30-16-18-31(19-17-30)24-9-4-5-10-26(24)35-2;/h4-5,9-10,12-13,21H,3,6-8,11,14-20,22H2,1-2H3;1H
• InChIKey: KDYYWXNYCMNBJZ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 80.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride?

The IUPAC name of ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride (CID 68977188) is ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride.

What is the SMILES notation for ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride?

The canonical SMILES for ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride is CCOC(=O)CCCN1C(=O)COc2ccc(OCCCCN3CCN(c4ccccc4OC)CC3)cc21.Cl.

What is the InChIKey of ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride?

The InChIKey is KDYYWXNYCMNBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6.ClH/c1-3-36-29(34)11-8-15-32-25-21-23(12-13-27(25)38-22-28(32)33)37-20-7-6-14-30-16-18-31(19-17-30)24-9-4-5-10-26(24)35-2;/h4-5,9-10,12-13,21H,3,6-8,11,14-20,22H2,1-2H3;1H.

What are the key properties of ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride?

ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride has a molecular weight of 562.11 g/mol, XLogP of 4.17, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride is sourced from PubChem (CID 68977188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).