[7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate

C29H38ClIN4O4 — CID 166691113

About [7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate

[7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate (PubChem CID 166691113) has the molecular formula C29H38ClIN4O4 and a molecular weight of 669.00 g/mol. Its IUPAC name is [7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate.

Molecular Properties

• Compound Name: [7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate
• PubChem CID: 166691113
• Molecular Formula: C29H38ClIN4O4
• Molecular Weight: 669.00 g/mol
• Exact Mass: 668.16
• IUPAC Name: [7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate
• SMILES: CCN(CC)C(=O)OCOC1=Nc2cc(OCCCCN3CCN(c4cccc(I)c4Cl)CC3)ccc2CC1
• InChI: InChI=1S/C29H38ClIN4O4/c1-3-34(4-2)29(36)39-21-38-27-13-11-22-10-12-23(20-25(22)32-27)37-19-6-5-14-33-15-17-35(18-16-33)26-9-7-8-24(31)28(26)30/h7-10,12,20H,3-6,11,13-19,21H2,1-2H3
• InChIKey: PBDRNUNLHOYECY-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 66.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.00
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate?

The IUPAC name of [7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate (CID 166691113) is [7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate.

What is the SMILES notation for [7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate?

The canonical SMILES for [7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate is CCN(CC)C(=O)OCOC1=Nc2cc(OCCCCN3CCN(c4cccc(I)c4Cl)CC3)ccc2CC1.

What is the InChIKey of [7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate?

The InChIKey is PBDRNUNLHOYECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClIN4O4/c1-3-34(4-2)29(36)39-21-38-27-13-11-22-10-12-23(20-25(22)32-27)37-19-6-5-14-33-15-17-35(18-16-33)26-9-7-8-24(31)28(26)30/h7-10,12,20H,3-6,11,13-19,21H2,1-2H3.

What are the key properties of [7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate?

[7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate has a molecular weight of 669.00 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate is sourced from PubChem (CID 166691113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).