N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide

C32H36Cl2N4O4 — CID 160985748

About N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide

N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide (PubChem CID 160985748) has the molecular formula C32H36Cl2N4O4 and a molecular weight of 611.57 g/mol. Its IUPAC name is N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide
• PubChem CID: 160985748
• Molecular Formula: C32H36Cl2N4O4
• Molecular Weight: 611.57 g/mol
• Exact Mass: 610.21
• IUPAC Name: N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide
• SMILES: C=C1C=CC(=O)N1CC(=O)NCC1CC(=O)Cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc21
• InChI: InChI=1S/C32H36Cl2N4O4/c1-22-7-10-31(41)38(22)21-30(40)35-20-24-18-25(39)17-23-19-26(8-9-27(23)24)42-16-3-2-11-36-12-14-37(15-13-36)29-6-4-5-28(33)32(29)34/h4-10,19,24H,1-3,11-18,20-21H2,(H,35,40)
• InChIKey: TTYJEDDMMIZGFT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	4.60
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 N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide?

The IUPAC name of N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide (CID 160985748) is N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide.

What is the SMILES notation for N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide?

The canonical SMILES for N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide is C=C1C=CC(=O)N1CC(=O)NCC1CC(=O)Cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc21.

What is the InChIKey of N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide?

The InChIKey is TTYJEDDMMIZGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O4/c1-22-7-10-31(41)38(22)21-30(40)35-20-24-18-25(39)17-23-19-26(8-9-27(23)24)42-16-3-2-11-36-12-14-37(15-13-36)29-6-4-5-28(33)32(29)34/h4-10,19,24H,1-3,11-18,20-21H2,(H,35,40).

What are the key properties of N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide?

N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide has a molecular weight of 611.57 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]methyl]-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide is sourced from PubChem (CID 160985748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).