tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate

C22H34BrN3O2 — CID 142987472

IUPACtert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(N2CCN(Cc3ccc(Br)cc3)CC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H34BrN3O2/c1-17-15-20(9-10-26(17)21(27)28-22(2,3)4)25-13-11-24(12-14-25)16-18-5-7-19(23)8-6-18/h5-8,17,20H,9-16H2,1-4H3
InChIKeyOFVIFJMNDXNDHB-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.35
Rot. Bonds3

About tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate

tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 142987472) has the molecular formula C22H34BrN3O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate
PubChem CID142987472
Molecular FormulaC22H34BrN3O2
Molecular Weight452.44 g/mol
Exact Mass451.18
IUPAC Nametert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(N2CCN(Cc3ccc(Br)cc3)CC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H34BrN3O2/c1-17-15-20(9-10-26(17)21(27)28-22(2,3)4)25-13-11-24(12-14-25)16-18-5-7-19(23)8-6-18/h5-8,17,20H,9-16H2,1-4H3
InChIKeyOFVIFJMNDXNDHB-UHFFFAOYSA-N
XLogP4.35
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493
(2S,4S)-4-(4-benzylpiperazin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129319696
1-[(4-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 17385190
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl (2R,4S)-4-(7-bromo-4-oxoquinazolin-3-yl)-2-methylpiperidine-1-carboxylate
CID 156889055
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 171396794
tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate
CID 178013659
[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174733919
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate (CID 142987472) is tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate is CC1CC(N2CCN(Cc3ccc(Br)cc3)CC2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate?
The InChIKey is OFVIFJMNDXNDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrN3O2/c1-17-15-20(9-10-26(17)21(27)28-22(2,3)4)25-13-11-24(12-14-25)16-18-5-7-19(23)8-6-18/h5-8,17,20H,9-16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate?
tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate has a molecular weight of 452.44 g/mol, XLogP of 4.35, 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-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 142987472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).