methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate

C20H30F2N4O2 — CID 111920537

IUPACmethyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
SMILESCCN/C(=N\CCCCCC(=O)OC)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C20H30F2N4O2/c1-3-23-20(24-11-6-4-5-7-19(27)28-2)25-16-10-12-26(14-16)18-9-8-15(21)13-17(18)22/h8-9,13,16H,3-7,10-12,14H2,1-2H3,(H2,23,24,25)
InChIKeyCIFLZYGNRMNSPR-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.83
Rot. Bonds9

About methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate

methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate (PubChem CID 111920537) has the molecular formula C20H30F2N4O2 and a molecular weight of 396.48 g/mol. Its IUPAC name is methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
PubChem CID111920537
Molecular FormulaC20H30F2N4O2
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Namemethyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
SMILESCCN/C(=N\CCCCCC(=O)OC)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C20H30F2N4O2/c1-3-23-20(24-11-6-4-5-7-19(27)28-2)25-16-10-12-26(14-16)18-9-8-15(21)13-17(18)22/h8-9,13,16H,3-7,10-12,14H2,1-2H3,(H2,23,24,25)
InChIKeyCIFLZYGNRMNSPR-UHFFFAOYSA-N
XLogP2.83
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.83
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

ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate
CID 111920799
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-(2-methylsulfonylethyl)guanidine
CID 111920797
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111993944
methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111921438
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111920813
methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate
CID 111925155
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111921157
N-cyclopropyl-2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111921054
methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
CID 111917815
2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 111920499
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 methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate?
The IUPAC name of methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate (CID 111920537) is methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate.
What is the SMILES notation for methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate?
The canonical SMILES for methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate is CCN/C(=N\CCCCCC(=O)OC)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate?
The InChIKey is CIFLZYGNRMNSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O2/c1-3-23-20(24-11-6-4-5-7-19(27)28-2)25-16-10-12-26(14-16)18-9-8-15(21)13-17(18)22/h8-9,13,16H,3-7,10-12,14H2,1-2H3,(H2,23,24,25).
What are the key properties of methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate?
methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate has a molecular weight of 396.48 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate is sourced from PubChem (CID 111920537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).