tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate

C19H37N5O3 — CID 109466036

IUPACtert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CC1CCCN1CCOC)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H37N5O3/c1-6-20-17(21-12-16-8-7-9-23(16)10-11-26-5)22-15-13-24(14-15)18(25)27-19(2,3)4/h15-16H,6-14H2,1-5H3,(H2,20,21,22)
InChIKeyASYOKTIOWHYFNZ-UHFFFAOYSA-N
MW383.54 g/mol
LogP1.27
Rot. Bonds7

About tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466036) has the molecular formula C19H37N5O3 and a molecular weight of 383.54 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466036
Molecular FormulaC19H37N5O3
Molecular Weight383.54 g/mol
Exact Mass383.29
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CC1CCCN1CCOC)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H37N5O3/c1-6-20-17(21-12-16-8-7-9-23(16)10-11-26-5)22-15-13-24(14-15)18(25)27-19(2,3)4/h15-16H,6-14H2,1-5H3,(H2,20,21,22)
InChIKeyASYOKTIOWHYFNZ-UHFFFAOYSA-N
XLogP1.27
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-cyclopropyl-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 110989004
tert-butyl 3-[[N-ethyl-N'-[4-(2-methoxyethoxy)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465432
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N-ethyl-N'-[4-(2-methoxyethoxy)butyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465431
tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111098324
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 110941788
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913208
tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466386
tert-butyl 3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467151
tert-butyl 3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 110939622
tert-butyl 3-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466338
tert-butyl 3-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466036) is tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CC1CCCN1CCOC)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is ASYOKTIOWHYFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3/c1-6-20-17(21-12-16-8-7-9-23(16)10-11-26-5)22-15-13-24(14-15)18(25)27-19(2,3)4/h15-16H,6-14H2,1-5H3,(H2,20,21,22).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 383.54 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).