tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate

C23H36BrN3O2 — CID 69207998

IUPACtert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate
SMILESCC1CN(C2CCN(C(=O)OC(C)(C)C)CC2)CCN1C(C)c1ccc(Br)cc1
InChIInChI=1S/C23H36BrN3O2/c1-17-16-26(14-15-27(17)18(2)19-6-8-20(24)9-7-19)21-10-12-25(13-11-21)22(28)29-23(3,4)5/h6-9,17-18,21H,10-16H2,1-5H3
InChIKeyHUSMPKZBAOSVGH-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate (PubChem CID 69207998) has the molecular formula C23H36BrN3O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate
PubChem CID69207998
Molecular FormulaC23H36BrN3O2
Molecular Weight466.46 g/mol
Exact Mass465.20
IUPAC Nametert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate
SMILESCC1CN(C2CCN(C(=O)OC(C)(C)C)CC2)CCN1C(C)c1ccc(Br)cc1
InChIInChI=1S/C23H36BrN3O2/c1-17-16-26(14-15-27(17)18(2)19-6-8-20(24)9-7-19)21-10-12-25(13-11-21)22(28)29-23(3,4)5/h6-9,17-18,21H,10-16H2,1-5H3
InChIKeyHUSMPKZBAOSVGH-UHFFFAOYSA-N
XLogP4.92
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(3R)-4-[(1S)-1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate
CID 15407079
tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate
CID 146498263
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 121454648
tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate
CID 141289495
tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 129460354
tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate
CID 163259819
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[(3R)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 34178457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate (CID 69207998) is tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate is CC1CN(C2CCN(C(=O)OC(C)(C)C)CC2)CCN1C(C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is HUSMPKZBAOSVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BrN3O2/c1-17-16-26(14-15-27(17)18(2)19-6-8-20(24)9-7-19)21-10-12-25(13-11-21)22(28)29-23(3,4)5/h6-9,17-18,21H,10-16H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 466.46 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69207998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).