tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate

C16H25N5O2 — CID 163422104

IUPACtert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(N=C(N)N)c2)CC1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-9-7-20(8-10-21)13-6-4-5-12(11-13)19-14(17)18/h4-6,11H,7-10H2,1-3H3,(H4,17,18,19)
InChIKeyAJIAIYYVVVCGDR-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.65
Rot. Bonds2

About tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate (PubChem CID 163422104) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
PubChem CID163422104
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nametert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(N=C(N)N)c2)CC1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-9-7-20(8-10-21)13-6-4-5-12(11-13)19-14(17)18/h4-6,11H,7-10H2,1-3H3,(H4,17,18,19)
InChIKeyAJIAIYYVVVCGDR-UHFFFAOYSA-N
XLogP1.65
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 163582357
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
CID 90271895
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate (CID 163422104) is tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(N=C(N)N)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate?
The InChIKey is AJIAIYYVVVCGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-9-7-20(8-10-21)13-6-4-5-12(11-13)19-14(17)18/h4-6,11H,7-10H2,1-3H3,(H4,17,18,19).
What are the key properties of tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 163422104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).