8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride

C31H38ClN3O4 — CID 67714452

About 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride

8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride (PubChem CID 67714452) has the molecular formula C31H38ClN3O4 and a molecular weight of 552.12 g/mol. Its IUPAC name is 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride
• PubChem CID: 67714452
• Molecular Formula: C31H38ClN3O4
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.26
• IUPAC Name: 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride
• SMILES: COc1ccccc1N1CCN(CCCCNc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.Cl.O
• InChI: InChI=1S/C31H35N3O3.ClH.H2O/c1-23-29(35)25-13-10-14-26(31(25)37-30(23)24-11-4-3-5-12-24)32-17-8-9-18-33-19-21-34(22-20-33)27-15-6-7-16-28(27)36-2;;/h3-7,10-16,32H,8-9,17-22H2,1-2H3;1H;1H2
• InChIKey: YAUUDQPBKFKPKD-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 89.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride?

The IUPAC name of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride (CID 67714452) is 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride.

What is the SMILES notation for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride?

The canonical SMILES for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride is COc1ccccc1N1CCN(CCCCNc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.Cl.O.

What is the InChIKey of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride?

The InChIKey is YAUUDQPBKFKPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3.ClH.H2O/c1-23-29(35)25-13-10-14-26(31(25)37-30(23)24-11-4-3-5-12-24)32-17-8-9-18-33-19-21-34(22-20-33)27-15-6-7-16-28(27)36-2;;/h3-7,10-16,32H,8-9,17-22H2,1-2H3;1H;1H2.

What are the key properties of 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride?

8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride has a molecular weight of 552.12 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride is sourced from PubChem (CID 67714452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).