tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate

C18H27N5O3 — CID 168533775

IUPACtert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C=NNC(N)=O)cc2)CC1
InChIInChI=1S/C18H27N5O3/c1-18(2,3)26-17(25)23-10-8-22(9-11-23)13-15-6-4-14(5-7-15)12-20-21-16(19)24/h4-7,12H,8-11,13H2,1-3H3,(H3,19,21,24)
InChIKeyLNMZEHAFBDDZTM-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.74
Rot. Bonds4

About tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 168533775) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID168533775
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Nametert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C=NNC(N)=O)cc2)CC1
InChIInChI=1S/C18H27N5O3/c1-18(2,3)26-17(25)23-10-8-22(9-11-23)13-15-6-4-14(5-7-15)12-20-21-16(19)24/h4-7,12H,8-11,13H2,1-3H3,(H3,19,21,24)
InChIKeyLNMZEHAFBDDZTM-UHFFFAOYSA-N
XLogP1.74
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 168577814
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
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-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 53397861
N-[(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 1390261
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
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
[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532117
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-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate (CID 168533775) is tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C=NNC(N)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is LNMZEHAFBDDZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-18(2,3)26-17(25)23-10-8-22(9-11-23)13-15-6-4-14(5-7-15)12-20-21-16(19)24/h4-7,12H,8-11,13H2,1-3H3,(H3,19,21,24).
What are the key properties of tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 1.74, 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-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 168533775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).