tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate

C19H37N5O2 — CID 109466386

IUPACtert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCCCN1CCCC1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H37N5O2/c1-5-20-17(21-10-6-7-11-23-12-8-9-13-23)22-16-14-24(15-16)18(25)26-19(2,3)4/h16H,5-15H2,1-4H3,(H2,20,21,22)
InChIKeyRSJWYGCQULYPBT-UHFFFAOYSA-N
MW367.54 g/mol
LogP2.04
Rot. Bonds7

About tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466386) has the molecular formula C19H37N5O2 and a molecular weight of 367.54 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466386
Molecular FormulaC19H37N5O2
Molecular Weight367.54 g/mol
Exact Mass367.29
IUPAC Nametert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCCCN1CCCC1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H37N5O2/c1-5-20-17(21-10-6-7-11-23-12-8-9-13-23)22-16-14-24(15-16)18(25)26-19(2,3)4/h16H,5-15H2,1-4H3,(H2,20,21,22)
InChIKeyRSJWYGCQULYPBT-UHFFFAOYSA-N
XLogP2.04
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 52.04
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

tert-butyl 3-[[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465814
tert-butyl 3-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465817
tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 110989301
tert-butyl 3-[[N-ethyl-N'-[4-(2-methoxyethoxy)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465432
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466026
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467035
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 3-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639
tert-butyl 3-[[N-ethyl-N'-(2-ethylsulfonylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467334
tert-butyl 3-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465438
tert-butyl 3-[[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466386) is tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CCCCN1CCCC1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is RSJWYGCQULYPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2/c1-5-20-17(21-10-6-7-11-23-12-8-9-13-23)22-16-14-24(15-16)18(25)26-19(2,3)4/h16H,5-15H2,1-4H3,(H2,20,21,22).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 367.54 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).