ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate

C19H28F2N4O2 — CID 111920799

IUPACethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C19H28F2N4O2/c1-3-22-19(23-10-5-6-18(26)27-4-2)24-15-9-11-25(13-15)17-8-7-14(20)12-16(17)21/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H2,22,23,24)
InChIKeyVMGSOIDWUXKWRY-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.44
Rot. Bonds8

About ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate

ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate (PubChem CID 111920799) has the molecular formula C19H28F2N4O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate
PubChem CID111920799
Molecular FormulaC19H28F2N4O2
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Nameethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C19H28F2N4O2/c1-3-22-19(23-10-5-6-18(26)27-4-2)24-15-9-11-25(13-15)17-8-7-14(20)12-16(17)21/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H2,22,23,24)
InChIKeyVMGSOIDWUXKWRY-UHFFFAOYSA-N
XLogP2.44
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
CID 111920537
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 111920815
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111920813
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111993944
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111920797
2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 111920499
N-cyclopropyl-2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111921054
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111921157
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111920908
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111920390
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111920665
methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111920800

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate (CID 111920799) is ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate is CCN/C(=N\CCCC(=O)OCC)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate?
The InChIKey is VMGSOIDWUXKWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O2/c1-3-22-19(23-10-5-6-18(26)27-4-2)24-15-9-11-25(13-15)17-8-7-14(20)12-16(17)21/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate?
ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate has a molecular weight of 382.46 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate is sourced from PubChem (CID 111920799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).