5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine

C20H20ClN5O — CID 122185667

IUPAC5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine
SMILESCN(C)CCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1
InChIInChI=1S/C20H20ClN5O/c1-26(2)10-9-23-20-25-18-12-14(4-6-19(18)27-20)24-16-7-8-22-17-11-13(21)3-5-15(16)17/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZTHAVUGVRSPZLB-UHFFFAOYSA-N
MW381.87 g/mol
LogP4.75
Rot. Bonds6

About 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine

5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine (PubChem CID 122185667) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine
PubChem CID122185667
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine
SMILESCN(C)CCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1
InChIInChI=1S/C20H20ClN5O/c1-26(2)10-9-23-20-25-18-12-14(4-6-19(18)27-20)24-16-7-8-22-17-11-13(21)3-5-15(16)17/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZTHAVUGVRSPZLB-UHFFFAOYSA-N
XLogP4.75
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989
7-chloro-N-[3-(diethylaminomethyl)-4-methylphenyl]quinolin-4-amine
CID 24774700
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767
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
7-chloro-N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572763
5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine
CID 171705381
2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride
CID 51071988
N-(7-chloroquinolin-4-yl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 11644996
N,N'-bis(7-chloroquinolin-4-yl)-N'-[2-[2-[(7-chloroquinolin-4-yl)-[2-[(7-chloroquinolin-4-yl)amino]ethyl]amino]ethyl-methylamino]ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-[2-[(7-chloroquinolin-4-yl)-[2-[(7-chloroquinolin-4-yl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine
CID 160577871
4-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-2-N,2-N-diethylpyrimidine-2,4-diamine
CID 71737092
3-benzyl-N-(7-chloroquinolin-4-yl)-2,4-dihydro-1H-quinazolin-7-amine
CID 71450249
N-[3-[(1S)-1-[bis(2-chloroethyl)amino]ethyl]phenyl]-7-chloroquinolin-4-amine
CID 98505185

Frequently Asked Questions

What is the IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine (CID 122185667) is 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine is CN(C)CCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1.
What is the InChIKey of 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is ZTHAVUGVRSPZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-26(2)10-9-23-20-25-18-12-14(4-6-19(18)27-20)24-16-7-8-22-17-11-13(21)3-5-15(16)17/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine?
5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 381.87 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 122185667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).