4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide

C37H44ClN5O2 — CID 19760351

About 4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide

4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide (PubChem CID 19760351) has the molecular formula C37H44ClN5O2 and a molecular weight of 626.25 g/mol. Its IUPAC name is 4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide
• PubChem CID: 19760351
• Molecular Formula: C37H44ClN5O2
• Molecular Weight: 626.25 g/mol
• Exact Mass: 625.32
• IUPAC Name: 4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide
• SMILES: CCCC(=O)N(Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1)C1CCN(Cc2ccc(C(=O)N(CC)CC)cc2)CC1
• InChI: InChI=1S/C37H44ClN5O2/c1-4-7-36(44)43(26-28-10-15-31(16-11-28)40-34-18-21-39-35-24-30(38)14-17-33(34)35)32-19-22-41(23-20-32)25-27-8-12-29(13-9-27)37(45)42(5-2)6-3/h8-18,21,24,32H,4-7,19-20,22-23,25-26H2,1-3H3,(H,39,40)
• InChIKey: UOIOFEDEJTYMRW-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.25
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide?

The IUPAC name of 4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide (CID 19760351) is 4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide.

What is the SMILES notation for 4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide?

The canonical SMILES for 4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide is CCCC(=O)N(Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1)C1CCN(Cc2ccc(C(=O)N(CC)CC)cc2)CC1.

What is the InChIKey of 4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide?

The InChIKey is UOIOFEDEJTYMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN5O2/c1-4-7-36(44)43(26-28-10-15-31(16-11-28)40-34-18-21-39-35-24-30(38)14-17-33(34)35)32-19-22-41(23-20-32)25-27-8-12-29(13-9-27)37(45)42(5-2)6-3/h8-18,21,24,32H,4-7,19-20,22-23,25-26H2,1-3H3,(H,39,40).

What are the key properties of 4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide?

4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide has a molecular weight of 626.25 g/mol, XLogP of 7.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[butanoyl-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]amino]piperidin-1-yl]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 19760351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).