methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide

C15H30IN3O4 — CID 111645665

IUPACmethyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCCOCC1CCOC1)NCC(C)C(=O)OC.I
InChIInChI=1S/C15H29N3O4.HI/c1-12(14(19)20-3)9-18-15(16-2)17-6-4-7-21-10-13-5-8-22-11-13;/h12-13H,4-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyBKNLJRGHQZYKGP-UHFFFAOYSA-N
MW443.33 g/mol
LogP1.02
Rot. Bonds9

About methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide

methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111645665) has the molecular formula C15H30IN3O4 and a molecular weight of 443.33 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111645665
Molecular FormulaC15H30IN3O4
Molecular Weight443.33 g/mol
Exact Mass443.13
IUPAC Namemethyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCCOCC1CCOC1)NCC(C)C(=O)OC.I
InChIInChI=1S/C15H29N3O4.HI/c1-12(14(19)20-3)9-18-15(16-2)17-6-4-7-21-10-13-5-8-22-11-13;/h12-13H,4-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyBKNLJRGHQZYKGP-UHFFFAOYSA-N
XLogP1.02
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide with MolForge

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Related Compounds

1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647514
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648225
1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111773916
1-(2-ethoxyethyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645564
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648383
1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111773175
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647559
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645218
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645274
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646605

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide (CID 111645665) is methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide is C/N=C(/NCCCOCC1CCOC1)NCC(C)C(=O)OC.I.
What is the InChIKey of methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is BKNLJRGHQZYKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O4.HI/c1-12(14(19)20-3)9-18-15(16-2)17-6-4-7-21-10-13-5-8-22-11-13;/h12-13H,4-11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide?
methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111645665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).