methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide

C15H31IN4O3 — CID 111368840

IUPACmethyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C15H30N4O3.HI/c1-12(2)10-19-7-8-22-13(11-19)9-18-15(16-3)17-6-5-14(20)21-4;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyBXZWJQLNXOLLRB-UHFFFAOYSA-N
MW442.34 g/mol
LogP0.69
Rot. Bonds7

About methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111368840) has the molecular formula C15H31IN4O3 and a molecular weight of 442.34 g/mol. Its IUPAC name is methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111368840
Molecular FormulaC15H31IN4O3
Molecular Weight442.34 g/mol
Exact Mass442.14
IUPAC Namemethyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C15H30N4O3.HI/c1-12(2)10-19-7-8-22-13(11-19)9-18-15(16-3)17-6-5-14(20)21-4;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyBXZWJQLNXOLLRB-UHFFFAOYSA-N
XLogP0.69
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 50.69
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'}

Analyze methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide with MolForge

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Related Compounds

2-methyl-1-(4-methylpentyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369605
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111573590
1-(2-ethylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369441
1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369620
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369903
1-(3-butoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111239822
N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide
CID 111369639
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111324994
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111786140
1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111967730
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111650846

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide (CID 111368840) is methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCCC(=O)OC)NCC1CN(CC(C)C)CCO1.I.
What is the InChIKey of methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is BXZWJQLNXOLLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O3.HI/c1-12(2)10-19-7-8-22-13(11-19)9-18-15(16-3)17-6-5-14(20)21-4;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 442.34 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111368840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).