butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride

C21H22Cl2N2O2 — CID 69165819

IUPACbutyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride
SMILESCCCCOC(=O)Cc1ccccc1Nc1ccnc2cc(Cl)ccc12.Cl
InChIInChI=1S/C21H21ClN2O2.ClH/c1-2-3-12-26-21(25)13-15-6-4-5-7-18(15)24-19-10-11-23-20-14-16(22)8-9-17(19)20;/h4-11,14H,2-3,12-13H2,1H3,(H,23,24);1H
InChIKeySXYWGGGNHCAUGA-UHFFFAOYSA-N
MW405.33 g/mol
LogP5.94
Rot. Bonds7

About butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride

butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride (PubChem CID 69165819) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride.

Molecular Properties

Compound Namebutyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride
PubChem CID69165819
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Namebutyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride
SMILESCCCCOC(=O)Cc1ccccc1Nc1ccnc2cc(Cl)ccc12.Cl
InChIInChI=1S/C21H21ClN2O2.ClH/c1-2-3-12-26-21(25)13-15-6-4-5-7-18(15)24-19-10-11-23-20-14-16(22)8-9-17(19)20;/h4-11,14H,2-3,12-13H2,1H3,(H,23,24);1H
InChIKeySXYWGGGNHCAUGA-UHFFFAOYSA-N
XLogP5.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(aminomethyl)phenyl]-7-chloroquinolin-4-amine
CID 63765703
methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate
CID 157172040
pentyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59514929
N-(2-butoxyethyl)-7-chloroquinolin-4-amine
CID 61175681
N-butyl-2-[(7-chloroquinolin-4-yl)amino]acetamide;hydrochloride
CID 12742474
N-butyl-7-chloroquinolin-4-amine
CID 10037042
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492
2-butoxyethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 159842705
2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
CID 3039708
4-[(7-chloroquinolin-4-yl)amino]naphthalen-1-ol
CID 629366
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]butanamide
CID 42743564
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride?
The IUPAC name of butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride (CID 69165819) is butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride.
What is the SMILES notation for butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride?
The canonical SMILES for butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride is CCCCOC(=O)Cc1ccccc1Nc1ccnc2cc(Cl)ccc12.Cl.
What is the InChIKey of butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride?
The InChIKey is SXYWGGGNHCAUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2.ClH/c1-2-3-12-26-21(25)13-15-6-4-5-7-18(15)24-19-10-11-23-20-14-16(22)8-9-17(19)20;/h4-11,14H,2-3,12-13H2,1H3,(H,23,24);1H.
What are the key properties of butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride?
butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride has a molecular weight of 405.33 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride is sourced from PubChem (CID 69165819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).