ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate

C17H25F4N3O2 — CID 21198289

IUPACethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(CCCCN(C)C)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C17H25F4N3O2/c1-6-26-16(25)17(2,3)24(10-8-7-9-23(4)5)13-11(18)14(20)22-15(21)12(13)19/h6-10H2,1-5H3
InChIKeyYNUUPOHMEXREHZ-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.13
Rot. Bonds9

About ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate

ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate (PubChem CID 21198289) has the molecular formula C17H25F4N3O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate
PubChem CID21198289
Molecular FormulaC17H25F4N3O2
Molecular Weight379.40 g/mol
Exact Mass379.19
IUPAC Nameethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(CCCCN(C)C)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C17H25F4N3O2/c1-6-26-16(25)17(2,3)24(10-8-7-9-23(4)5)13-11(18)14(20)22-15(21)12(13)19/h6-10H2,1-5H3
InChIKeyYNUUPOHMEXREHZ-UHFFFAOYSA-N
XLogP3.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate (CID 21198289) is ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate is CCOC(=O)C(C)(C)N(CCCCN(C)C)c1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate?
The InChIKey is YNUUPOHMEXREHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F4N3O2/c1-6-26-16(25)17(2,3)24(10-8-7-9-23(4)5)13-11(18)14(20)22-15(21)12(13)19/h6-10H2,1-5H3.
What are the key properties of ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate?
ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate has a molecular weight of 379.40 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(dimethylamino)butyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-2-methylpropanoate is sourced from PubChem (CID 21198289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).