N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide

C22H33F2N5O2 — CID 111921655

IUPACN-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C22H33F2N5O2/c1-2-25-22(26-14-20(30)27-16-8-4-3-5-9-16)28-17-12-13-29(15-17)18-10-6-7-11-19(18)31-21(23)24/h6-7,10-11,16-17,21H,2-5,8-9,12-15H2,1H3,(H,27,30)(H2,25,26,28)
InChIKeyXLFQPCBCURUEGB-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.87
Rot. Bonds8

About N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide

N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide (PubChem CID 111921655) has the molecular formula C22H33F2N5O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide
PubChem CID111921655
Molecular FormulaC22H33F2N5O2
Molecular Weight437.54 g/mol
Exact Mass437.26
IUPAC NameN-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C22H33F2N5O2/c1-2-25-22(26-14-20(30)27-16-8-4-3-5-9-16)28-17-12-13-29(15-17)18-10-6-7-11-19(18)31-21(23)24/h6-7,10-11,16-17,21H,2-5,8-9,12-15H2,1H3,(H,27,30)(H2,25,26,28)
InChIKeyXLFQPCBCURUEGB-UHFFFAOYSA-N
XLogP2.87
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.87
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

N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111909552
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111921992
3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111922086
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111922151
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111921976
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111921791
methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111921438
1-cyclopropyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethylguanidine
CID 111921537
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111922149
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111921646
N-cyclohexyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide
CID 111923737
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111921663

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide?
The IUPAC name of N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide (CID 111921655) is N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC1CCCCC1)NC1CCN(c2ccccc2OC(F)F)C1.
What is the InChIKey of N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide?
The InChIKey is XLFQPCBCURUEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N5O2/c1-2-25-22(26-14-20(30)27-16-8-4-3-5-9-16)28-17-12-13-29(15-17)18-10-6-7-11-19(18)31-21(23)24/h6-7,10-11,16-17,21H,2-5,8-9,12-15H2,1H3,(H,27,30)(H2,25,26,28).
What are the key properties of N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide?
N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide has a molecular weight of 437.54 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111921655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).