2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol

C24H29ClFN3O2 — CID 167200197

IUPAC2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol
SMILESCOc1ccc(CN(CCO)CCCC(C)Nc2ccnc3cc(Cl)ccc23)cc1F
InChIInChI=1S/C24H29ClFN3O2/c1-17(28-22-9-10-27-23-15-19(25)6-7-20(22)23)4-3-11-29(12-13-30)16-18-5-8-24(31-2)21(26)14-18/h5-10,14-15,17,30H,3-4,11-13,16H2,1-2H3,(H,27,28)
InChIKeyQMLRKCFTJGLNER-UHFFFAOYSA-N
MW445.97 g/mol
LogP5.11
Rot. Bonds11

About 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol

2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol (PubChem CID 167200197) has the molecular formula C24H29ClFN3O2 and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol
PubChem CID167200197
Molecular FormulaC24H29ClFN3O2
Molecular Weight445.97 g/mol
Exact Mass445.19
IUPAC Name2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol
SMILESCOc1ccc(CN(CCO)CCCC(C)Nc2ccnc3cc(Cl)ccc23)cc1F
InChIInChI=1S/C24H29ClFN3O2/c1-17(28-22-9-10-27-23-15-19(25)6-7-20(22)23)4-3-11-29(12-13-30)16-18-5-8-24(31-2)21(26)14-18/h5-10,14-15,17,30H,3-4,11-13,16H2,1-2H3,(H,27,28)
InChIKeyQMLRKCFTJGLNER-UHFFFAOYSA-N
XLogP5.11
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol with MolForge

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Related Compounds

2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(2,4-difluorophenyl)methyl]amino]ethanol
CID 167200027
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-(1,1,2,2,2-pentadeuterioethyl)amino]ethanol
CID 169441702
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
CID 71586887
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol
CID 171394724
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-pentylpentane-1,4-diamine
CID 178050529
2-[4-[(7-fluoroquinolin-4-yl)amino]pentyl-(1,3-oxazol-2-ylmethyl)amino]ethanol
CID 167200255
CID 134081808
CID 134081808
1-N-(2-aminoethyl)-4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine;ethane;methanamine
CID 153353135
butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 69171566
3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118
4-N-(7-chloro-3-tritioquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 10087451
N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine
CID 129361750

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol?
The IUPAC name of 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol (CID 167200197) is 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol?
The canonical SMILES for 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol is COc1ccc(CN(CCO)CCCC(C)Nc2ccnc3cc(Cl)ccc23)cc1F.
What is the InChIKey of 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol?
The InChIKey is QMLRKCFTJGLNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O2/c1-17(28-22-9-10-27-23-15-19(25)6-7-20(22)23)4-3-11-29(12-13-30)16-18-5-8-24(31-2)21(26)14-18/h5-10,14-15,17,30H,3-4,11-13,16H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol?
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol has a molecular weight of 445.97 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]ethanol is sourced from PubChem (CID 167200197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).