tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate

C18H28BrN7O2 — CID 168603549

IUPACtert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(Br)cc2/N=C(\N)N=C(N)N)CC1
InChIInChI=1S/C18H28BrN7O2/c1-18(2,3)28-17(27)26-8-6-12(7-9-26)23-13-5-4-11(19)10-14(13)24-16(22)25-15(20)21/h4-5,10,12,23H,6-9H2,1-3H3,(H6,20,21,22,24,25)
InChIKeyPFEOSZZHNIUETP-UHFFFAOYSA-N
MW454.37 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate

tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate (PubChem CID 168603549) has the molecular formula C18H28BrN7O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate
PubChem CID168603549
Molecular FormulaC18H28BrN7O2
Molecular Weight454.37 g/mol
Exact Mass453.15
IUPAC Nametert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(Br)cc2/N=C(\N)N=C(N)N)CC1
InChIInChI=1S/C18H28BrN7O2/c1-18(2,3)28-17(27)26-8-6-12(7-9-26)23-13-5-4-11(19)10-14(13)24-16(22)25-15(20)21/h4-5,10,12,23H,6-9H2,1-3H3,(H6,20,21,22,24,25)
InChIKeyPFEOSZZHNIUETP-UHFFFAOYSA-N
XLogP2.48
TPSA144.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 52.48
H-Bond Donors ≤ 54
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 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate
CID 155276130
dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
CID 168569381
tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
CID 143720503
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate (CID 168603549) is tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(Br)cc2/N=C(\N)N=C(N)N)CC1.
What is the InChIKey of tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate?
The InChIKey is PFEOSZZHNIUETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN7O2/c1-18(2,3)28-17(27)26-8-6-12(7-9-26)23-13-5-4-11(19)10-14(13)24-16(22)25-15(20)21/h4-5,10,12,23H,6-9H2,1-3H3,(H6,20,21,22,24,25).
What are the key properties of tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate?
tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate has a molecular weight of 454.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate is sourced from PubChem (CID 168603549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).