tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate

C23H28N4O4 — CID 59809556

IUPACtert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2c3ccccc3Oc3cc(/C(N)=N/O)ccc32)CC1
InChIInChI=1S/C23H28N4O4/c1-23(2,3)31-22(28)26-12-10-16(11-13-26)27-17-6-4-5-7-19(17)30-20-14-15(21(24)25-29)8-9-18(20)27/h4-9,14,16,29H,10-13H2,1-3H3,(H2,24,25)
InChIKeyACYJPGVJEVYQCE-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.42
Rot. Bonds2

About tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate (PubChem CID 59809556) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate
PubChem CID59809556
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Nametert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2c3ccccc3Oc3cc(/C(N)=N/O)ccc32)CC1
InChIInChI=1S/C23H28N4O4/c1-23(2,3)31-22(28)26-12-10-16(11-13-26)27-17-6-4-5-7-19(17)30-20-14-15(21(24)25-29)8-9-18(20)27/h4-9,14,16,29H,10-13H2,1-3H3,(H2,24,25)
InChIKeyACYJPGVJEVYQCE-UHFFFAOYSA-N
XLogP4.42
TPSA100.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818
tert-butyl 4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylate
CID 67472855
tert-butyl 4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methoxy]piperidine-1-carboxylate
CID 59504710
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 175198783
tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 126694122
tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59814688
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate
CID 163862588
tert-butyl 4-(2-hydroxy-2,3-dihydrobenzimidazol-1-yl)piperidine-1-carboxylate
CID 126544996
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
tert-butyl 4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)piperidine-1-carboxylate
CID 53392448
tert-butyl 3-azido-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 126673544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate (CID 59809556) is tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2c3ccccc3Oc3cc(/C(N)=N/O)ccc32)CC1.
What is the InChIKey of tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate?
The InChIKey is ACYJPGVJEVYQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-23(2,3)31-22(28)26-12-10-16(11-13-26)27-17-6-4-5-7-19(17)30-20-14-15(21(24)25-29)8-9-18(20)27/h4-9,14,16,29H,10-13H2,1-3H3,(H2,24,25).
What are the key properties of tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59809556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).