ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate

C14H25F3N4O2 — CID 111913888

IUPACethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H25F3N4O2/c1-3-23-12(22)5-4-7-19-13(18-2)20-11-6-8-21(9-11)10-14(15,16)17/h11H,3-10H2,1-2H3,(H2,18,19,20)
InChIKeyQTMBUJGIDNKYSW-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.13
Rot. Bonds7

About ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate

ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate (PubChem CID 111913888) has the molecular formula C14H25F3N4O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate
PubChem CID111913888
Molecular FormulaC14H25F3N4O2
Molecular Weight338.37 g/mol
Exact Mass338.19
IUPAC Nameethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H25F3N4O2/c1-3-23-12(22)5-4-7-19-13(18-2)20-11-6-8-21(9-11)10-14(15,16)17/h11H,3-10H2,1-2H3,(H2,18,19,20)
InChIKeyQTMBUJGIDNKYSW-UHFFFAOYSA-N
XLogP1.13
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate
CID 111915813
ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate
CID 111018205
1-hexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111160937
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914960
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111390797
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214100
3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111914156
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 84584164
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915288
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916129
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914296
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913775

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate (CID 111913888) is ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N\C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate?
The InChIKey is QTMBUJGIDNKYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O2/c1-3-23-12(22)5-4-7-19-13(18-2)20-11-6-8-21(9-11)10-14(15,16)17/h11H,3-10H2,1-2H3,(H2,18,19,20).
What are the key properties of ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate?
ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate has a molecular weight of 338.37 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111913888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).