4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline

C18H23N3 — CID 171297275

IUPAC4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline
SMILESC=C(C)C[C@H](c1ccnc2ccccc12)N1CCNCC1
InChIInChI=1S/C18H23N3/c1-14(2)13-18(21-11-9-19-10-12-21)16-7-8-20-17-6-4-3-5-15(16)17/h3-8,18-19H,1,9-13H2,2H3/t18-/m1/s1
InChIKeyHETRBWWYHTUKRJ-GOSISDBHSA-N
MW281.40 g/mol
LogP3.15
Rot. Bonds4

About 4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline

4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline (PubChem CID 171297275) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline.

Molecular Properties

Compound Name4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline
PubChem CID171297275
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline
SMILESC=C(C)C[C@H](c1ccnc2ccccc12)N1CCNCC1
InChIInChI=1S/C18H23N3/c1-14(2)13-18(21-11-9-19-10-12-21)16-7-8-20-17-6-4-3-5-15(16)17/h3-8,18-19H,1,9-13H2,2H3/t18-/m1/s1
InChIKeyHETRBWWYHTUKRJ-GOSISDBHSA-N
XLogP3.15
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-piperazin-1-ylethyl)quinoline
CID 3377936
1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171277623
4-[(1S)-1-piperazin-1-ylprop-2-enyl]quinoline
CID 171284620
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]quinoline
CID 171304964
4-[1-(1,4-diazepan-1-yl)ethyl]quinoline
CID 3750688
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride
CID 171284535
4-[phenyl(piperazin-1-yl)methyl]quinoline
CID 3561540
1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171272103
1-[(1R)-1-(2,3-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288458
4-(1-piperazin-1-ylpropan-2-yl)quinoline
CID 116985454
1-[(1R)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine
CID 171293108

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline?
The IUPAC name of 4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline (CID 171297275) is 4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline.
What is the SMILES notation for 4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline?
The canonical SMILES for 4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline is C=C(C)C[C@H](c1ccnc2ccccc12)N1CCNCC1.
What is the InChIKey of 4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline?
The InChIKey is HETRBWWYHTUKRJ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23N3/c1-14(2)13-18(21-11-9-19-10-12-21)16-7-8-20-17-6-4-3-5-15(16)17/h3-8,18-19H,1,9-13H2,2H3/t18-/m1/s1.
What are the key properties of 4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline?
4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline has a molecular weight of 281.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline is sourced from PubChem (CID 171297275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).