4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline

C27H31ClN4 — CID 129029287

IUPAC4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline
SMILESC=C(CCCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc(N)cc4)nc3c2)CC1
InChIInChI=1S/C27H31ClN4/c1-4-5-6-19(2)31-13-15-32(16-14-31)20(3)22-9-12-24-25(28)18-26(30-27(24)17-22)21-7-10-23(29)11-8-21/h7-12,17-18H,2-6,13-16,29H2,1H3
InChIKeyIVCKYQOHYQSJPV-UHFFFAOYSA-N
MW447.03 g/mol
LogP6.43
Rot. Bonds7

About 4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline

4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline (PubChem CID 129029287) has the molecular formula C27H31ClN4 and a molecular weight of 447.03 g/mol. Its IUPAC name is 4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline
PubChem CID129029287
Molecular FormulaC27H31ClN4
Molecular Weight447.03 g/mol
Exact Mass446.22
IUPAC Name4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline
SMILESC=C(CCCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc(N)cc4)nc3c2)CC1
InChIInChI=1S/C27H31ClN4/c1-4-5-6-19(2)31-13-15-32(16-14-31)20(3)22-9-12-24-25(28)18-26(30-27(24)17-22)21-7-10-23(29)11-8-21/h7-12,17-18H,2-6,13-16,29H2,1H3
InChIKeyIVCKYQOHYQSJPV-UHFFFAOYSA-N
XLogP6.43
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.03
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline
CID 129029356
2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine
CID 145292235
4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
CID 129029091
4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
CID 129029085
butane;4-chloro-2-[4-(3-cyclopropylpropyl)phenyl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
CID 145292195
4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline
CID 129029015
4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
CID 129028981
4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane
CID 145292891
4-chloro-3-fluoro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(1H-pyrrol-3-yl)quinoline
CID 145292147
[2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid
CID 174910822
[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]methanamine
CID 145292610
butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292179

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline?
The IUPAC name of 4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline (CID 129029287) is 4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline.
What is the SMILES notation for 4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline?
The canonical SMILES for 4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline is C=C(CCCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc(N)cc4)nc3c2)CC1.
What is the InChIKey of 4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline?
The InChIKey is IVCKYQOHYQSJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4/c1-4-5-6-19(2)31-13-15-32(16-14-31)20(3)22-9-12-24-25(28)18-26(30-27(24)17-22)21-7-10-23(29)11-8-21/h7-12,17-18H,2-6,13-16,29H2,1H3.
What are the key properties of 4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline?
4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline has a molecular weight of 447.03 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline is sourced from PubChem (CID 129029287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).