tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate

C19H29FN4O3 — CID 109467492

IUPACtert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc(F)c(CO)c1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H29FN4O3/c1-5-21-17(22-9-13-6-7-16(20)14(8-13)12-25)23-15-10-24(11-15)18(26)27-19(2,3)4/h6-8,15,25H,5,9-12H2,1-4H3,(H2,21,22,23)
InChIKeyWRRVZIJFXHPMQV-UHFFFAOYSA-N
MW380.46 g/mol
LogP1.99
Rot. Bonds5

About tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109467492) has the molecular formula C19H29FN4O3 and a molecular weight of 380.46 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109467492
Molecular FormulaC19H29FN4O3
Molecular Weight380.46 g/mol
Exact Mass380.22
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc(F)c(CO)c1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H29FN4O3/c1-5-21-17(22-9-13-6-7-16(20)14(8-13)12-25)23-15-10-24(11-15)18(26)27-19(2,3)4/h6-8,15,25H,5,9-12H2,1-4H3,(H2,21,22,23)
InChIKeyWRRVZIJFXHPMQV-UHFFFAOYSA-N
XLogP1.99
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
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

tert-butyl 3-[[N-ethyl-N'-[(3-fluoro-4-hydroxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466204
tert-butyl 3-[[N'-[(3-acetamidophenyl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465641
tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
CID 110988263
tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465893
tert-butyl 3-[[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466681
tert-butyl 3-[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466028
tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466504
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467198
tert-butyl 3-[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467197
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466223
tert-butyl 3-[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466096

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109467492) is tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\Cc1ccc(F)c(CO)c1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is WRRVZIJFXHPMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O3/c1-5-21-17(22-9-13-6-7-16(20)14(8-13)12-25)23-15-10-24(11-15)18(26)27-19(2,3)4/h6-8,15,25H,5,9-12H2,1-4H3,(H2,21,22,23).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109467492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).