tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C18H36IN5O3 — CID 109467463

IUPACtert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCOCC1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C18H35N5O3.HI/c1-14(11-22-6-8-25-9-7-22)10-20-16(19-5)21-15-12-23(13-15)17(24)26-18(2,3)4;/h14-15H,6-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyONRUSJOVPREFJY-UHFFFAOYSA-N
MW497.42 g/mol
LogP1.36
Rot. Bonds5

About tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109467463) has the molecular formula C18H36IN5O3 and a molecular weight of 497.42 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109467463
Molecular FormulaC18H36IN5O3
Molecular Weight497.42 g/mol
Exact Mass497.19
IUPAC Nametert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCOCC1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C18H35N5O3.HI/c1-14(11-22-6-8-25-9-7-22)10-20-16(19-5)21-15-12-23(13-15)17(24)26-18(2,3)4;/h14-15H,6-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyONRUSJOVPREFJY-UHFFFAOYSA-N
XLogP1.36
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 51.36
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465686
tert-butyl 3-[[N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465996
tert-butyl 3-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465442
tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465389
tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465921
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 4-[(2R)-4-[[(2R)-2-methyl-3-morpholin-4-ylpropyl]amino]-4-oxobutan-2-yl]piperidine-1-carboxylate
CID 124886925
tert-butyl 3-[[N'-methyl-N-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466445
tert-butyl 3-[[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466549
tert-butyl 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]azetidine-1-carboxylate;hydroiodide
CID 109466629
tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467345
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111835613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109467463) is tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCC(C)CN1CCOCC1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is ONRUSJOVPREFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O3.HI/c1-14(11-22-6-8-25-9-7-22)10-20-16(19-5)21-15-12-23(13-15)17(24)26-18(2,3)4;/h14-15H,6-13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109467463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).