tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate

C23H30N4O3 — CID 53397861

IUPACtert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccccc3C(N)=NO)cc2)CC1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(28)27-14-12-26(13-15-27)16-17-8-10-18(11-9-17)19-6-4-5-7-20(19)21(24)25-29/h4-11,29H,12-16H2,1-3H3,(H2,24,25)
InChIKeyWJYNZINMJNEJRA-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 53397861) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID53397861
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccccc3C(N)=NO)cc2)CC1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(28)27-14-12-26(13-15-27)16-17-8-10-18(11-9-17)19-6-4-5-7-20(19)21(24)25-29/h4-11,29H,12-16H2,1-3H3,(H2,24,25)
InChIKeyWJYNZINMJNEJRA-UHFFFAOYSA-N
XLogP3.50
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 168533775
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate
CID 122546539
tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate
CID 156792740
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate (CID 53397861) is tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccccc3C(N)=NO)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is WJYNZINMJNEJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23(2,3)30-22(28)27-14-12-26(13-15-27)16-17-8-10-18(11-9-17)19-6-4-5-7-20(19)21(24)25-29/h4-11,29H,12-16H2,1-3H3,(H2,24,25).
What are the key properties of tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 53397861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).