propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate

C19H28F3N3O3 — CID 111856616

IUPACpropan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCC(=O)OC(C)C
InChIInChI=1S/C19H28F3N3O3/c1-4-23-18(24-10-9-17(26)28-14(2)3)25-11-15-5-7-16(8-6-15)12-27-13-19(20,21)22/h5-8,14H,4,9-13H2,1-3H3,(H2,23,24,25)
InChIKeyQFTZFJBJSOOWMY-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.16
Rot. Bonds10

About propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate

propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate (PubChem CID 111856616) has the molecular formula C19H28F3N3O3 and a molecular weight of 403.45 g/mol. Its IUPAC name is propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate
PubChem CID111856616
Molecular FormulaC19H28F3N3O3
Molecular Weight403.45 g/mol
Exact Mass403.21
IUPAC Namepropan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCC(=O)OC(C)C
InChIInChI=1S/C19H28F3N3O3/c1-4-23-18(24-10-9-17(26)28-14(2)3)25-11-15-5-7-16(8-6-15)12-27-13-19(20,21)22/h5-8,14H,4,9-13H2,1-3H3,(H2,23,24,25)
InChIKeyQFTZFJBJSOOWMY-UHFFFAOYSA-N
XLogP3.16
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
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

propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111870949
N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111856632
propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
CID 111243605
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857518
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111366365
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111366364
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111402443
propan-2-yl 3-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
CID 111844433
N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111857825
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857840
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111693714

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate (CID 111856616) is propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate?
The InChIKey is QFTZFJBJSOOWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O3/c1-4-23-18(24-10-9-17(26)28-14(2)3)25-11-15-5-7-16(8-6-15)12-27-13-19(20,21)22/h5-8,14H,4,9-13H2,1-3H3,(H2,23,24,25).
What are the key properties of propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate?
propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate has a molecular weight of 403.45 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111856616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).