N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide

C12H23F3N4O — CID 109474241

IUPACN-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
SMILESCCNC(=O)C(C)(C)CN/C(=N/C)NCCC(F)(F)F
InChIInChI=1S/C12H23F3N4O/c1-5-17-9(20)11(2,3)8-19-10(16-4)18-7-6-12(13,14)15/h5-8H2,1-4H3,(H,17,20)(H2,16,18,19)
InChIKeyKTWANAAZZFFNSF-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.27
Rot. Bonds6

About N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide

N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide (PubChem CID 109474241) has the molecular formula C12H23F3N4O and a molecular weight of 296.34 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
PubChem CID109474241
Molecular FormulaC12H23F3N4O
Molecular Weight296.34 g/mol
Exact Mass296.18
IUPAC NameN-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
SMILESCCNC(=O)C(C)(C)CN/C(=N/C)NCCC(F)(F)F
InChIInChI=1S/C12H23F3N4O/c1-5-17-9(20)11(2,3)8-19-10(16-4)18-7-6-12(13,14)15/h5-8H2,1-4H3,(H,17,20)(H2,16,18,19)
InChIKeyKTWANAAZZFFNSF-UHFFFAOYSA-N
XLogP1.27
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 109377447
N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109471061
2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 109471270
2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide
CID 109471271
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109471272
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109471273
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide
CID 109471281
N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109471438
N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109471439
N-butan-2-yl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109471442
N-butan-2-yl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109471443
N-ethyl-2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]acetamide
CID 109471873

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide (CID 109474241) is N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide is CCNC(=O)C(C)(C)CN/C(=N/C)NCCC(F)(F)F.
What is the InChIKey of N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide?
The InChIKey is KTWANAAZZFFNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O/c1-5-17-9(20)11(2,3)8-19-10(16-4)18-7-6-12(13,14)15/h5-8H2,1-4H3,(H,17,20)(H2,16,18,19).
What are the key properties of N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide?
N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide has a molecular weight of 296.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 109474241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).