2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid

C18H22ClN3O2 — CID 122062362

IUPAC2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(c2ccnc3c(Cl)cccc23)CC1
InChIInChI=1S/C18H22ClN3O2/c1-21(12-17(23)24)13-4-3-10-22(11-8-13)16-7-9-20-18-14(16)5-2-6-15(18)19/h2,5-7,9,13H,3-4,8,10-12H2,1H3,(H,23,24)
InChIKeyJWTQZMYTRJNQKS-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.26
Rot. Bonds4

About 2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid

2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid (PubChem CID 122062362) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid
PubChem CID122062362
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(c2ccnc3c(Cl)cccc23)CC1
InChIInChI=1S/C18H22ClN3O2/c1-21(12-17(23)24)13-4-3-10-22(11-8-13)16-7-9-20-18-14(16)5-2-6-15(18)19/h2,5-7,9,13H,3-4,8,10-12H2,1H3,(H,23,24)
InChIKeyJWTQZMYTRJNQKS-UHFFFAOYSA-N
XLogP3.26
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[methyl-[1-(8-propoxyquinolin-4-yl)azepan-4-yl]amino]acetic acid
CID 122062359
(2S)-1-(8-chloroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122059656
1-(8-fluoroquinolin-4-yl)piperidine-4-carboxylic acid
CID 71563709
2-[[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid
CID 122062223
2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid
CID 122043467
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
2-[methyl-[1-(3-methylphenyl)piperidin-3-yl]amino]acetic acid
CID 117004930
1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea
CID 87726977
1-(8-fluoroquinolin-4-yl)piperidine-2-carboxylic acid
CID 71563719
2-[methyl-[1-[2-nitro-4-(trifluoromethyl)phenyl]azepan-4-yl]amino]acetic acid
CID 122062406
2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129008299
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid (CID 122062362) is 2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCCN(c2ccnc3c(Cl)cccc23)CC1.
What is the InChIKey of 2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid?
The InChIKey is JWTQZMYTRJNQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-21(12-17(23)24)13-4-3-10-22(11-8-13)16-7-9-20-18-14(16)5-2-6-15(18)19/h2,5-7,9,13H,3-4,8,10-12H2,1H3,(H,23,24).
What are the key properties of 2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid?
2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid has a molecular weight of 347.85 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(8-chloroquinolin-4-yl)azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122062362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).