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

C23H29F2N5O2 — CID 111920499

IUPAC2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
SMILESCCN/C(=N\CCc1ccc(OCC(N)=O)cc1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C23H29F2N5O2/c1-2-27-23(28-11-9-16-3-6-19(7-4-16)32-15-22(26)31)29-18-10-12-30(14-18)21-8-5-17(24)13-20(21)25/h3-8,13,18H,2,9-12,14-15H2,1H3,(H2,26,31)(H2,27,28,29)
InChIKeyPEHWAVVDAXEFKS-UHFFFAOYSA-N
MW445.51 g/mol
LogP2.21
Rot. Bonds9

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

2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide (PubChem CID 111920499) has the molecular formula C23H29F2N5O2 and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
PubChem CID111920499
Molecular FormulaC23H29F2N5O2
Molecular Weight445.51 g/mol
Exact Mass445.23
IUPAC Name2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
SMILESCCN/C(=N\CCc1ccc(OCC(N)=O)cc1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C23H29F2N5O2/c1-2-27-23(28-11-9-16-3-6-19(7-4-16)32-15-22(26)31)29-18-10-12-30(14-18)21-8-5-17(24)13-20(21)25/h3-8,13,18H,2,9-12,14-15H2,1H3,(H2,26,31)(H2,27,28,29)
InChIKeyPEHWAVVDAXEFKS-UHFFFAOYSA-N
XLogP2.21
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.21
H-Bond Donors ≤ 53
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

ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate
CID 111920799
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-(2-hydroxyethyl)guanidine;hydroiodide
CID 111993944
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111920797
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 111920815
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-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111920813
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111920665
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111920390
methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111920800
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide (CID 111920499) is 2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide is CCN/C(=N\CCc1ccc(OCC(N)=O)cc1)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide?
The InChIKey is PEHWAVVDAXEFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O2/c1-2-27-23(28-11-9-16-3-6-19(7-4-16)32-15-22(26)31)29-18-10-12-30(14-18)21-8-5-17(24)13-20(21)25/h3-8,13,18H,2,9-12,14-15H2,1H3,(H2,26,31)(H2,27,28,29).
What are the key properties of 2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide?
2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide has a molecular weight of 445.51 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111920499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).