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

C33H38ClN5O — CID 19760346

IUPAC4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CN2CCC(NCc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)CC2)cc1
InChIInChI=1S/C33H38ClN5O/c1-3-39(4-2)33(40)26-9-5-25(6-10-26)23-38-19-16-28(17-20-38)36-22-24-7-12-29(13-8-24)37-31-15-18-35-32-21-27(34)11-14-30(31)32/h5-15,18,21,28,36H,3-4,16-17,19-20,22-23H2,1-2H3,(H,35,37)
InChIKeySMDDKLJXXXFFOB-UHFFFAOYSA-N
MW556.15 g/mol
LogP6.87
Rot. Bonds10

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

4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide (PubChem CID 19760346) has the molecular formula C33H38ClN5O and a molecular weight of 556.15 g/mol. Its IUPAC name is 4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide
PubChem CID19760346
Molecular FormulaC33H38ClN5O
Molecular Weight556.15 g/mol
Exact Mass555.28
IUPAC Name4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CN2CCC(NCc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)CC2)cc1
InChIInChI=1S/C33H38ClN5O/c1-3-39(4-2)33(40)26-9-5-25(6-10-26)23-38-19-16-28(17-20-38)36-22-24-7-12-29(13-8-24)37-31-15-18-35-32-21-27(34)11-14-30(31)32/h5-15,18,21,28,36H,3-4,16-17,19-20,22-23H2,1-2H3,(H,35,37)
InChIKeySMDDKLJXXXFFOB-UHFFFAOYSA-N
XLogP6.87
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.15
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide (CID 19760346) is 4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(CN2CCC(NCc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide?
The InChIKey is SMDDKLJXXXFFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O/c1-3-39(4-2)33(40)26-9-5-25(6-10-26)23-38-19-16-28(17-20-38)36-22-24-7-12-29(13-8-24)37-31-15-18-35-32-21-27(34)11-14-30(31)32/h5-15,18,21,28,36H,3-4,16-17,19-20,22-23H2,1-2H3,(H,35,37).
What are the key properties of 4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide?
4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide has a molecular weight of 556.15 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 19760346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).