tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C17H34IN5O2 — CID 109465389

IUPACtert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C)N(C)C1CC1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C17H33N5O2.HI/c1-12(21(6)14-7-8-14)9-19-15(18-5)20-13-10-22(11-13)16(23)24-17(2,3)4;/h12-14H,7-11H2,1-6H3,(H2,18,19,20);1H
InChIKeyWSAXOAPNFAJUBT-UHFFFAOYSA-N
MW467.40 g/mol
LogP1.87
Rot. Bonds5

About tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109465389) has the molecular formula C17H34IN5O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109465389
Molecular FormulaC17H34IN5O2
Molecular Weight467.40 g/mol
Exact Mass467.18
IUPAC Nametert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C)N(C)C1CC1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C17H33N5O2.HI/c1-12(21(6)14-7-8-14)9-19-15(18-5)20-13-10-22(11-13)16(23)24-17(2,3)4;/h12-14H,7-11H2,1-6H3,(H2,18,19,20);1H
InChIKeyWSAXOAPNFAJUBT-UHFFFAOYSA-N
XLogP1.87
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466449
tert-butyl 3-[[[N'-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109466127
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465696
tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467463
tert-butyl 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]azetidine-1-carboxylate;hydroiodide
CID 109466629
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833
tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465921
tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465730
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319313
tert-butyl 3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109465389) is tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCC(C)N(C)C1CC1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is WSAXOAPNFAJUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O2.HI/c1-12(21(6)14-7-8-14)9-19-15(18-5)20-13-10-22(11-13)16(23)24-17(2,3)4;/h12-14H,7-11H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109465389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).