tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate

C22H34N4O3 — CID 174715922

IUPACtert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CNCCN3C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H34N4O3/c1-16-6-7-17(2)18(14-16)24-10-12-25(13-11-24)20(27)19-15-23-8-9-26(19)21(28)29-22(3,4)5/h6-7,14,19,23H,8-13,15H2,1-5H3
InChIKeyJMDGXUUJOUEERO-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate

tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 174715922) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
PubChem CID174715922
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Nametert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CNCCN3C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H34N4O3/c1-16-6-7-17(2)18(14-16)24-10-12-25(13-11-24)20(27)19-15-23-8-9-26(19)21(28)29-22(3,4)5/h6-7,14,19,23H,8-13,15H2,1-5H3
InChIKeyJMDGXUUJOUEERO-UHFFFAOYSA-N
XLogP2.16
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(4-chlorophenyl)sulfonylphenyl]piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68727580
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone
CID 68730574
tert-butyl 2-(piperazine-1-carbonyl)azetidine-1-carboxylate
CID 175527976
tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354
azane;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 154966146
tert-butyl (2R)-2-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carboxylate
CID 54425425
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate
CID 86654626
(1-cyclopropylpiperidin-4-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 138993514
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[4-(3-chlorophenyl)sulfonyl-2-methylphenyl]piperazin-2-yl]methanone
CID 68727232
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 159187569

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate (CID 174715922) is tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate is Cc1ccc(C)c(N2CCN(C(=O)C3CNCCN3C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is JMDGXUUJOUEERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-16-6-7-17(2)18(14-16)24-10-12-25(13-11-24)20(27)19-15-23-8-9-26(19)21(28)29-22(3,4)5/h6-7,14,19,23H,8-13,15H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate?
tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 174715922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).