ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate

C17H24F3N3O2 — CID 111299575

IUPACethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24F3N3O2/c1-4-25-15(24)6-5-11-22-16(21-2)23(3)12-13-7-9-14(10-8-13)17(18,19)20/h7-10H,4-6,11-12H2,1-3H3,(H,21,22)
InChIKeyXYRXVDYLWHGQFH-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.06
Rot. Bonds7

About ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate

ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate (PubChem CID 111299575) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
PubChem CID111299575
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Nameethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24F3N3O2/c1-4-25-15(24)6-5-11-22-16(21-2)23(3)12-13-7-9-14(10-8-13)17(18,19)20/h7-10H,4-6,11-12H2,1-3H3,(H,21,22)
InChIKeyXYRXVDYLWHGQFH-UHFFFAOYSA-N
XLogP3.06
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111285020
ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate
CID 134008850
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111305190
N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111300243
2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111299861
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299910
methyl 5-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111283030
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300066
methyl 5-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]pentanoate
CID 111293745
N-tert-butyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111299997

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate (CID 111299575) is ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N\C)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate?
The InChIKey is XYRXVDYLWHGQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-4-25-15(24)6-5-11-22-16(21-2)23(3)12-13-7-9-14(10-8-13)17(18,19)20/h7-10H,4-6,11-12H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate?
ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate has a molecular weight of 359.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111299575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).