2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride

C28H29Cl3N4O2 — CID 3039708

IUPAC2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
SMILESCl.Cl.O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C28H27ClN4O2.2ClH/c29-21-10-11-23-26(12-13-30-27(23)20-21)31-25-9-5-4-8-24(25)28(34)35-19-18-32-14-16-33(17-15-32)22-6-2-1-3-7-22;;/h1-13,20H,14-19H2,(H,30,31);2*1H
InChIKeyLQSKLJQPTVDPGT-UHFFFAOYSA-N
MW559.93 g/mol
LogP6.45
Rot. Bonds7

About 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride

2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride (PubChem CID 3039708) has the molecular formula C28H29Cl3N4O2 and a molecular weight of 559.93 g/mol. Its IUPAC name is 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride.

Molecular Properties

Compound Name2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
PubChem CID3039708
Molecular FormulaC28H29Cl3N4O2
Molecular Weight559.93 g/mol
Exact Mass558.14
IUPAC Name2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
SMILESCl.Cl.O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C28H27ClN4O2.2ClH/c29-21-10-11-23-26(12-13-30-27(23)20-21)31-25-9-5-4-8-24(25)28(34)35-19-18-32-14-16-33(17-15-32)22-6-2-1-3-7-22;;/h1-13,20H,14-19H2,(H,30,31);2*1H
InChIKeyLQSKLJQPTVDPGT-UHFFFAOYSA-N
XLogP6.45
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.93
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride with MolForge

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Related Compounds

2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
CID 3043250
1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
CID 3053372
2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate
CID 90669115
7-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]quinolin-4-amine
CID 46241896
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945
2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate
CID 23331684
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 174805868
butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride
CID 69165819
2-[(7-chloroquinolin-4-yl)amino]-3-(2,3-dihydroxypropyl)benzoic acid
CID 162514907
1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride
CID 10051464
N-[2-(aminomethyl)phenyl]-7-chloroquinolin-4-amine
CID 63765703
7-chloro-N-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]phenyl]quinolin-4-amine
CID 635250

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride?
The IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride (CID 3039708) is 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride.
What is the SMILES notation for 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride?
The canonical SMILES for 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride is Cl.Cl.O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride?
The InChIKey is LQSKLJQPTVDPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2.2ClH/c29-21-10-11-23-26(12-13-30-27(23)20-21)31-25-9-5-4-8-24(25)28(34)35-19-18-32-14-16-33(17-15-32)22-6-2-1-3-7-22;;/h1-13,20H,14-19H2,(H,30,31);2*1H.
What are the key properties of 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride?
2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride has a molecular weight of 559.93 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride is sourced from PubChem (CID 3039708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).