4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene

C22H33ClN2 — CID 143002899

IUPAC4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene
SMILESC=CC.C=CCC1C[C@@H](N2CCN(C)C(C)(C)C2)c2cc(Cl)ccc21
InChIInChI=1S/C19H27ClN2.C3H6/c1-5-6-14-11-18(17-12-15(20)7-8-16(14)17)22-10-9-21(4)19(2,3)13-22;1-3-2/h5,7-8,12,14,18H,1,6,9-11,13H2,2-4H3;3H,1H2,2H3/t14?,18-;/m1./s1
InChIKeyCIWSHGJGBMGBPU-HYQBYDJKSA-N
MW360.97 g/mol
LogP5.66
Rot. Bonds3

About 4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene

4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene (PubChem CID 143002899) has the molecular formula C22H33ClN2 and a molecular weight of 360.97 g/mol. Its IUPAC name is 4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene.

Molecular Properties

Compound Name4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene
PubChem CID143002899
Molecular FormulaC22H33ClN2
Molecular Weight360.97 g/mol
Exact Mass360.23
IUPAC Name4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene
SMILESC=CC.C=CCC1C[C@@H](N2CCN(C)C(C)(C)C2)c2cc(Cl)ccc21
InChIInChI=1S/C19H27ClN2.C3H6/c1-5-6-14-11-18(17-12-15(20)7-8-16(14)17)22-10-9-21(4)19(2,3)13-22;1-3-2/h5,7-8,12,14,18H,1,6,9-11,13H2,2-4H3;3H,1H2,2H3/t14?,18-;/m1./s1
InChIKeyCIWSHGJGBMGBPU-HYQBYDJKSA-N
XLogP5.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.97
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
CID 18665049
4-[(1R,3S)-5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
CID 70278930
3,5-dichloro-1-prop-2-enyl-2,3-dihydro-1H-indene
CID 143002894
4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine
CID 10787201
4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
CID 18665064
8-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-methyl-5,8-diazaspiro[3.5]nonane
CID 11794473
1-[(1R)-3-[(2Z,4Z)-hexa-2,4-dienyl]-6-methyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
CID 143002915
1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
CID 68593393
1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 173061242
(1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane
CID 160627408
1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride
CID 24842035
bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate
CID 140511929

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene?
The IUPAC name of 4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene (CID 143002899) is 4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene.
What is the SMILES notation for 4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene?
The canonical SMILES for 4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene is C=CC.C=CCC1C[C@@H](N2CCN(C)C(C)(C)C2)c2cc(Cl)ccc21.
What is the InChIKey of 4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene?
The InChIKey is CIWSHGJGBMGBPU-HYQBYDJKSA-N. The full InChI is InChI=1S/C19H27ClN2.C3H6/c1-5-6-14-11-18(17-12-15(20)7-8-16(14)17)22-10-9-21(4)19(2,3)13-22;1-3-2/h5,7-8,12,14,18H,1,6,9-11,13H2,2-4H3;3H,1H2,2H3/t14?,18-;/m1./s1.
What are the key properties of 4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene?
4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene has a molecular weight of 360.97 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene is sourced from PubChem (CID 143002899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).