ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

C15H30IN3O2 — CID 109469358

IUPACethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCC1(CC)CCC1.I
InChIInChI=1S/C15H29N3O2.HI/c1-4-15(9-7-10-15)12-18-14(16-3)17-11-6-8-13(19)20-5-2;/h4-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyQBWJOFGIYQRMSG-UHFFFAOYSA-N
MW411.33 g/mol
LogP2.69
Rot. Bonds8

About ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 109469358) has the molecular formula C15H30IN3O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
PubChem CID109469358
Molecular FormulaC15H30IN3O2
Molecular Weight411.33 g/mol
Exact Mass411.14
IUPAC Nameethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCC1(CC)CCC1.I
InChIInChI=1S/C15H29N3O2.HI/c1-4-15(9-7-10-15)12-18-14(16-3)17-11-6-8-13(19)20-5-2;/h4-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyQBWJOFGIYQRMSG-UHFFFAOYSA-N
XLogP2.69
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

methyl 5-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109470016
methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 109468990
1-(3-ethoxypropyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469390
1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470050
ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate
CID 111003577
N-[3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109470199
ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111943374
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
1-[3-(diethylamino)propyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109468661
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109469009
1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469867
1-[(1-ethylcyclobutyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 109469670

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (CID 109469358) is ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is CCOC(=O)CCCN/C(=N\C)NCC1(CC)CCC1.I.
What is the InChIKey of ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is QBWJOFGIYQRMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2.HI/c1-4-15(9-7-10-15)12-18-14(16-3)17-11-6-8-13(19)20-5-2;/h4-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 411.33 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 109469358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).