tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate

C20H27N3O2 — CID 142414052

IUPACtert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate
SMILESCC(c1ccc2cccnc2c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27N3O2/c1-15(17-8-7-16-6-5-9-21-18(16)14-17)22-10-12-23(13-11-22)19(24)25-20(2,3)4/h5-9,14-15H,10-13H2,1-4H3
InChIKeyIVDBCJRJZGUQFK-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate

tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate (PubChem CID 142414052) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate
PubChem CID142414052
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Nametert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate
SMILESCC(c1ccc2cccnc2c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27N3O2/c1-15(17-8-7-16-6-5-9-21-18(16)14-17)22-10-12-23(13-11-22)19(24)25-20(2,3)4/h5-9,14-15H,10-13H2,1-4H3
InChIKeyIVDBCJRJZGUQFK-UHFFFAOYSA-N
XLogP3.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]quinoline
CID 118911329
tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate
CID 77441244
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-naphthalen-2-ylacetic acid
CID 2762256
tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate
CID 89098000
(4-propan-2-ylpiperazin-1-yl)-quinolin-7-ylmethanone
CID 162199187
3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine
CID 175959537
2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70916227
tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate
CID 178027182
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate (CID 142414052) is tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate is CC(c1ccc2cccnc2c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate?
The InChIKey is IVDBCJRJZGUQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15(17-8-7-16-6-5-9-21-18(16)14-17)22-10-12-23(13-11-22)19(24)25-20(2,3)4/h5-9,14-15H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate?
tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate has a molecular weight of 341.46 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate is sourced from PubChem (CID 142414052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).