ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C24H33N3O4 — CID 8997211

About ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8997211) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 8997211
• Molecular Formula: C24H33N3O4
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.25
• IUPAC Name: ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1CCN(Cc2cc(C)ccc2OC)CC1
• InChI: InChI=1S/C24H33N3O4/c1-6-31-24(29)23-18(4)25-17(3)22(23)20(28)15-27-11-9-26(10-12-27)14-19-13-16(2)7-8-21(19)30-5/h7-8,13,25H,6,9-12,14-15H2,1-5H3
• InChIKey: FJHXXYFWSUMDGD-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 8997211) is ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1CCN(Cc2cc(C)ccc2OC)CC1.

What is the InChIKey of ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is FJHXXYFWSUMDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-6-31-24(29)23-18(4)25-17(3)22(23)20(28)15-27-11-9-26(10-12-27)14-19-13-16(2)7-8-21(19)30-5/h7-8,13,25H,6,9-12,14-15H2,1-5H3.

What are the key properties of ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8997211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).