3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide

C12H23F3N4O — CID 109474553

IUPAC3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CCC(F)(F)F)NCCC(=O)NC(C)C
InChIInChI=1S/C12H23F3N4O/c1-4-16-11(18-8-6-12(13,14)15)17-7-5-10(20)19-9(2)3/h9H,4-8H2,1-3H3,(H,19,20)(H2,16,17,18)
InChIKeyCBMFNLXDJNCGIR-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.41
Rot. Bonds7

About 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 109474553) has the molecular formula C12H23F3N4O and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID109474553
Molecular FormulaC12H23F3N4O
Molecular Weight296.34 g/mol
Exact Mass296.18
IUPAC Name3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CCC(F)(F)F)NCCC(=O)NC(C)C
InChIInChI=1S/C12H23F3N4O/c1-4-16-11(18-8-6-12(13,14)15)17-7-5-10(20)19-9(2)3/h9H,4-8H2,1-3H3,(H,19,20)(H2,16,17,18)
InChIKeyCBMFNLXDJNCGIR-UHFFFAOYSA-N
XLogP1.41
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.41
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

3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109376106
3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide
CID 109376107
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109376348
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 109376349
N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109376576
N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 109376577
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 109376818
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide
CID 109376819
N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 109377240
N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide
CID 109377241
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-butan-2-yl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109378200

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 109474553) is 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide is CCN/C(=N\CCC(F)(F)F)NCCC(=O)NC(C)C.
What is the InChIKey of 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is CBMFNLXDJNCGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O/c1-4-16-11(18-8-6-12(13,14)15)17-7-5-10(20)19-9(2)3/h9H,4-8H2,1-3H3,(H,19,20)(H2,16,17,18).
What are the key properties of 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 296.34 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 109474553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).