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

C29H31Cl3N4O2 — CID 3053372

IUPAC1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
SMILESCC(CN1CCN(c2ccccc2)CC1)OC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12.Cl.Cl
InChIInChI=1S/C29H29ClN4O2.2ClH/c1-21(20-33-15-17-34(18-16-33)23-7-3-2-4-8-23)36-29(35)25-9-5-6-10-26(25)32-27-13-14-31-28-19-22(30)11-12-24(27)28;;/h2-14,19,21H,15-18,20H2,1H3,(H,31,32);2*1H
InChIKeyJBXNDPYIKVIUMX-UHFFFAOYSA-N
MW573.95 g/mol
LogP6.84
Rot. Bonds7

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

1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride (PubChem CID 3053372) has the molecular formula C29H31Cl3N4O2 and a molecular weight of 573.95 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
PubChem CID3053372
Molecular FormulaC29H31Cl3N4O2
Molecular Weight573.95 g/mol
Exact Mass572.15
IUPAC Name1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
SMILESCC(CN1CCN(c2ccccc2)CC1)OC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12.Cl.Cl
InChIInChI=1S/C29H29ClN4O2.2ClH/c1-21(20-33-15-17-34(18-16-33)23-7-3-2-4-8-23)36-29(35)25-9-5-6-10-26(25)32-27-13-14-31-28-19-22(30)11-12-24(27)28;;/h2-14,19,21H,15-18,20H2,1H3,(H,31,32);2*1H
InChIKeyJBXNDPYIKVIUMX-UHFFFAOYSA-N
XLogP6.84
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.95
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
CID 3039708
2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
CID 3043250
1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride
CID 10051464
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
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 174805868
7-chloro-N-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]phenyl]quinolin-4-amine
CID 635250
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 171975814
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
1-morpholin-4-ylpropan-2-yl 2-chlorobenzoate;hydrochloride
CID 2913162
2-[(7-chloroquinolin-4-yl)amino]-3-(2,3-dihydroxypropyl)benzoic acid
CID 162514907
butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride
CID 69165819

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride (CID 3053372) is 1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride is CC(CN1CCN(c2ccccc2)CC1)OC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12.Cl.Cl.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride?
The InChIKey is JBXNDPYIKVIUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2.2ClH/c1-21(20-33-15-17-34(18-16-33)23-7-3-2-4-8-23)36-29(35)25-9-5-6-10-26(25)32-27-13-14-31-28-19-22(30)11-12-24(27)28;;/h2-14,19,21H,15-18,20H2,1H3,(H,31,32);2*1H.
What are the key properties of 1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride?
1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride has a molecular weight of 573.95 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride is sourced from PubChem (CID 3053372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).