tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate

C19H30N4O4 — CID 123176798

IUPACtert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C(\N)c2ccc(OCCON)cc2)CC1
InChIInChI=1S/C19H30N4O4/c1-19(2,3)27-18(24)23-10-8-15(9-11-23)22-17(20)14-4-6-16(7-5-14)25-12-13-26-21/h4-7,15H,8-13,21H2,1-3H3,(H2,20,22)
InChIKeyODJGWWQBOJCRHC-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.06
Rot. Bonds6

About tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate

tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate (PubChem CID 123176798) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate
PubChem CID123176798
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Nametert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C(\N)c2ccc(OCCON)cc2)CC1
InChIInChI=1S/C19H30N4O4/c1-19(2,3)27-18(24)23-10-8-15(9-11-23)22-17(20)14-4-6-16(7-5-14)25-12-13-26-21/h4-7,15H,8-13,21H2,1-3H3,(H2,20,22)
InChIKeyODJGWWQBOJCRHC-UHFFFAOYSA-N
XLogP2.06
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate (CID 123176798) is tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/N=C(\N)c2ccc(OCCON)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate?
The InChIKey is ODJGWWQBOJCRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-19(2,3)27-18(24)23-10-8-15(9-11-23)22-17(20)14-4-6-16(7-5-14)25-12-13-26-21/h4-7,15H,8-13,21H2,1-3H3,(H2,20,22).
What are the key properties of tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate?
tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[amino-[4-(2-aminooxyethoxy)phenyl]methylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 123176798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).