3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide

C19H30F2N4O3 — CID 109495485

IUPAC3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide
SMILESCCNC(=O)C(C)(C)C/N=C(\NCC)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H30F2N4O3/c1-5-22-16(27)19(3,4)12-25-18(23-6-2)24-11-15(26)13-7-9-14(10-8-13)28-17(20)21/h7-10,15,17,26H,5-6,11-12H2,1-4H3,(H,22,27)(H2,23,24,25)
InChIKeyLIAVKBMSAWZXOL-UHFFFAOYSA-N
MW400.47 g/mol
LogP2.04
Rot. Bonds10

About 3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide

3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide (PubChem CID 109495485) has the molecular formula C19H30F2N4O3 and a molecular weight of 400.47 g/mol. Its IUPAC name is 3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide
PubChem CID109495485
Molecular FormulaC19H30F2N4O3
Molecular Weight400.47 g/mol
Exact Mass400.23
IUPAC Name3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide
SMILESCCNC(=O)C(C)(C)C/N=C(\NCC)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H30F2N4O3/c1-5-22-16(27)19(3,4)12-25-18(23-6-2)24-11-15(26)13-7-9-14(10-8-13)28-17(20)21/h7-10,15,17,26H,5-6,11-12H2,1-4H3,(H,22,27)(H2,23,24,25)
InChIKeyLIAVKBMSAWZXOL-UHFFFAOYSA-N
XLogP2.04
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.04
H-Bond Donors ≤ 54
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

tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate
CID 109495315
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 109494947
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 109494862
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
3-[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide;hydroiodide
CID 109492719
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109494948
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109494821
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine
CID 109495757
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 109495755
2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494757

Frequently Asked Questions

What is the IUPAC name of 3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide?
The IUPAC name of 3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide (CID 109495485) is 3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide is CCNC(=O)C(C)(C)C/N=C(\NCC)NCC(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide?
The InChIKey is LIAVKBMSAWZXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O3/c1-5-22-16(27)19(3,4)12-25-18(23-6-2)24-11-15(26)13-7-9-14(10-8-13)28-17(20)21/h7-10,15,17,26H,5-6,11-12H2,1-4H3,(H,22,27)(H2,23,24,25).
What are the key properties of 3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide?
3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide has a molecular weight of 400.47 g/mol, XLogP of 2.04, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide is sourced from PubChem (CID 109495485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).