tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine

C27H44F2N6O4 — CID 161032765

IUPACtert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine
SMILESCCN(CCN)CCOc1cccnc1F.CCN(CCNC(=O)OC(C)(C)C)CCOc1cccnc1F
InChIInChI=1S/C16H26FN3O3.C11H18FN3O/c1-5-20(10-9-19-15(21)23-16(2,3)4)11-12-22-13-7-6-8-18-14(13)17;1-2-15(7-5-13)8-9-16-10-4-3-6-14-11(10)12/h6-8H,5,9-12H2,1-4H3,(H,19,21);3-4,6H,2,5,7-9,13H2,1H3
InChIKeyTZVMOFYQEFLXFN-UHFFFAOYSA-N
MW554.68 g/mol
LogP3.33
Rot. Bonds15

About tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine

tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine (PubChem CID 161032765) has the molecular formula C27H44F2N6O4 and a molecular weight of 554.68 g/mol. Its IUPAC name is tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound Nametert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine
PubChem CID161032765
Molecular FormulaC27H44F2N6O4
Molecular Weight554.68 g/mol
Exact Mass554.34
IUPAC Nametert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine
SMILESCCN(CCN)CCOc1cccnc1F.CCN(CCNC(=O)OC(C)(C)C)CCOc1cccnc1F
InChIInChI=1S/C16H26FN3O3.C11H18FN3O/c1-5-20(10-9-19-15(21)23-16(2,3)4)11-12-22-13-7-6-8-18-14(13)17;1-2-15(7-5-13)8-9-16-10-4-3-6-14-11(10)12/h6-8H,5,9-12H2,1-4H3,(H,19,21);3-4,6H,2,5,7-9,13H2,1H3
InChIKeyTZVMOFYQEFLXFN-UHFFFAOYSA-N
XLogP3.33
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine with MolForge

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Related Compounds

tert-butyl N-[2-[2-[(2-amino-3-pyridinyl)oxy]ethyl-ethylamino]ethyl]carbamate
CID 70988890
N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodoimidazo[1,2-a]pyridine-2-carboxamide;dihydrochloride
CID 52952373
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate
CID 54052137
tert-butyl N-[2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethyl]carbamate
CID 71875972
N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-7-tributylstannylphenazine-1-carboxamide
CID 52952477
tert-butyl N-[2-[ethyl(4-hydroxybutyl)amino]ethyl]carbamate
CID 177165259
3-amino-N-[2-(diethylamino)ethyl]pyridine-2-carboxamide
CID 104740794
tert-butyl N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]carbamate
CID 113055221
tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate
CID 169245492
tert-butyl N-[2-[[2-[2-(4-chloroanilino)ethylamino]-3-pyridinyl]-(4-chlorophenyl)sulfonylamino]ethyl]carbamate
CID 22452889
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine?
The IUPAC name of tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine (CID 161032765) is tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine.
What is the SMILES notation for tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine?
The canonical SMILES for tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine is CCN(CCN)CCOc1cccnc1F.CCN(CCNC(=O)OC(C)(C)C)CCOc1cccnc1F.
What is the InChIKey of tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine?
The InChIKey is TZVMOFYQEFLXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O3.C11H18FN3O/c1-5-20(10-9-19-15(21)23-16(2,3)4)11-12-22-13-7-6-8-18-14(13)17;1-2-15(7-5-13)8-9-16-10-4-3-6-14-11(10)12/h6-8H,5,9-12H2,1-4H3,(H,19,21);3-4,6H,2,5,7-9,13H2,1H3.
What are the key properties of tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine?
tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine has a molecular weight of 554.68 g/mol, XLogP of 3.33, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]carbamate;N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 161032765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).