3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

C19H30F2IN5O2 — CID 111922086

IUPAC3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NC1CCN(c2ccccc2OC(F)F)C1.I
InChIInChI=1S/C19H29F2N5O2.HI/c1-4-23-18(24-12-19(2,3)16(22)27)25-13-9-10-26(11-13)14-7-5-6-8-15(14)28-17(20)21;/h5-8,13,17H,4,9-12H2,1-3H3,(H2,22,27)(H2,23,24,25);1H
InChIKeyUCWIBPDNBVIKPT-UHFFFAOYSA-N
MW525.38 g/mol
LogP2.55
Rot. Bonds8

About 3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111922086) has the molecular formula C19H30F2IN5O2 and a molecular weight of 525.38 g/mol. Its IUPAC name is 3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111922086
Molecular FormulaC19H30F2IN5O2
Molecular Weight525.38 g/mol
Exact Mass525.14
IUPAC Name3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NC1CCN(c2ccccc2OC(F)F)C1.I
InChIInChI=1S/C19H29F2N5O2.HI/c1-4-23-18(24-12-19(2,3)16(22)27)25-13-9-10-26(11-13)14-7-5-6-8-15(14)28-17(20)21;/h5-8,13,17H,4,9-12H2,1-3H3,(H2,22,27)(H2,23,24,25);1H
InChIKeyUCWIBPDNBVIKPT-UHFFFAOYSA-N
XLogP2.55
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.38
LogP ≤ 52.55
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111921992
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111921976
methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111921438
N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111921655
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-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111921646
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111921791
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111921756
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111921560
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111921441
1-cyclopropyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethylguanidine
CID 111921537
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111921416

Frequently Asked Questions

What is the IUPAC name of 3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (CID 111922086) is 3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CC(C)(C)C(N)=O)NC1CCN(c2ccccc2OC(F)F)C1.I.
What is the InChIKey of 3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is UCWIBPDNBVIKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O2.HI/c1-4-23-18(24-12-19(2,3)16(22)27)25-13-9-10-26(11-13)14-7-5-6-8-15(14)28-17(20)21;/h5-8,13,17H,4,9-12H2,1-3H3,(H2,22,27)(H2,23,24,25);1H.
What are the key properties of 3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 525.38 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111922086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).