2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate

C22H24ClN3O2 — CID 54005492

IUPAC2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C22H24ClN3O2/c1-3-26(4-2)13-14-28-22(27)16-5-8-18(9-6-16)25-20-11-12-24-21-15-17(23)7-10-19(20)21/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeyKOOSWOYQDAQQIP-UHFFFAOYSA-N
MW397.91 g/mol
LogP5.13
Rot. Bonds8

About 2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate

2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate (PubChem CID 54005492) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
PubChem CID54005492
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C22H24ClN3O2/c1-3-26(4-2)13-14-28-22(27)16-5-8-18(9-6-16)25-20-11-12-24-21-15-17(23)7-10-19(20)21/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeyKOOSWOYQDAQQIP-UHFFFAOYSA-N
XLogP5.13
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.91
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 13019126
2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate
CID 23331684
4-[4-[(7-chloroquinolin-4-yl)amino]phenyl]benzoic acid
CID 24757093
7-chloro-N-[3-(diethylaminomethyl)-4-methylphenyl]quinolin-4-amine
CID 24774700
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767
methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate
CID 172907299
acetyl fluoride;7-chloro-N-(4-fluorophenyl)quinolin-4-amine
CID 144507995
4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 51041051
methyl 4-[(7-ethoxyquinolin-4-yl)amino]benzoate
CID 66487273
2-amino-3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]propanoic acid
CID 67359465
N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid
CID 54601191
N-(7-chloroquinolin-4-yl)-N-[2-(diethylamino)ethyl]propanamide
CID 20753586

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate (CID 54005492) is 2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate is CCN(CC)CCOC(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate?
The InChIKey is KOOSWOYQDAQQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-3-26(4-2)13-14-28-22(27)16-5-8-18(9-6-16)25-20-11-12-24-21-15-17(23)7-10-19(20)21/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,25).
What are the key properties of 2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate?
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate has a molecular weight of 397.91 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate is sourced from PubChem (CID 54005492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).