tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate

C21H33FN4O4 — CID 57165852

IUPACtert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate
SMILESCCN(C(N)=NC(=O)OC(C)(C)C)c1ccc(CCNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C21H33FN4O4/c1-8-26(17(23)25-19(28)30-21(5,6)7)16-10-9-14(13-15(16)22)11-12-24-18(27)29-20(2,3)4/h9-10,13H,8,11-12H2,1-7H3,(H,24,27)(H2,23,25,28)
InChIKeyKFPXTHJXMMBZJD-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate

tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate (PubChem CID 57165852) has the molecular formula C21H33FN4O4 and a molecular weight of 424.52 g/mol. Its IUPAC name is tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate
PubChem CID57165852
Molecular FormulaC21H33FN4O4
Molecular Weight424.52 g/mol
Exact Mass424.25
IUPAC Nametert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate
SMILESCCN(C(N)=NC(=O)OC(C)(C)C)c1ccc(CCNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C21H33FN4O4/c1-8-26(17(23)25-19(28)30-21(5,6)7)16-10-9-14(13-15(16)22)11-12-24-18(27)29-20(2,3)4/h9-10,13H,8,11-12H2,1-7H3,(H,24,27)(H2,23,25,28)
InChIKeyKFPXTHJXMMBZJD-UHFFFAOYSA-N
XLogP3.97
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.97
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate (CID 57165852) is tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate is CCN(C(N)=NC(=O)OC(C)(C)C)c1ccc(CCNC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate?
The InChIKey is KFPXTHJXMMBZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O4/c1-8-26(17(23)25-19(28)30-21(5,6)7)16-10-9-14(13-15(16)22)11-12-24-18(27)29-20(2,3)4/h9-10,13H,8,11-12H2,1-7H3,(H,24,27)(H2,23,25,28).
What are the key properties of tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate?
tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate has a molecular weight of 424.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[N-ethyl-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]anilino]methylidene]carbamate is sourced from PubChem (CID 57165852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).